Sodium thiocyanate

CAS 540-72-7  ·  CNNaS  ·  MW 81.07 g/mol

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3D model Sodium thiocyanate, CAS 540-72-7, molecular formula CNNaS, molar mass 81.07 g/mol
About Sodium thiocyanate

Sodium thiocyanate is a chemical compound registered under number CAS 540-72-7, with the molecular formula CNNaS, and a molar mass of 81.07 g/mol.

The molecule contains 4 atoms connected by 3 chemical bonds. The full systematic IUPAC name of this compound is sodium thiocyanate. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, polar surface area PSA = 24.8 Ų, 0 donors and 2 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaCNNaS
Molar mass81.07 g/mol
IUPACsodium thiocyanate
SMILESC(#N)[S-].[Na+]
InChIKeyVGTPCRGMBIAPIM-UHFFFAOYSA-M
logP (XLogP3)—
PSA24.8 Ų
HBD / HBA0 / 2
PubChem CIDCID 516871 ↗
GHS safety

Signal word: Warning

GHS07
GHS07
GHS08
GHS08

H302 — Harmful if swallowed

H312 — Harmful in contact with skin

H332 — Harmful if inhaled

H412 — Harmful to aquatic life with long lasting effects

H372 — Causes damage to organs through prolonged or repeated exposure

H319 — Causes serious eye irritation

Scientific literature

Related literature

20 articles · 8 open access · Sources: PubMed, OpenAlex, Semantic Scholar

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📈 Publication timeline (number of articles: 20)

1977: number of articles 219771981: number of articles 11982: number of articles 11987: number of articles 11989: number of articles 12006: number of articles 12007: number of articles 12008: number of articles 120082012: number of articles 12019: number of articles 22020: number of articles 32023: number of articles 12024: number of articles 12025: number of articles 22026: number of articles 12026

Bar height = number of articles in a given year. Hover over a bar to see details.

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms
SODIUM THIOCYANATE · 540-72-7 · Sodium rhodanate · Sodium rhodanide · Thiocyanate sodium · Sodium sulfocyanate · Thiocyanic acid, sodium salt · Scyan · NaSCN · Haimased · Natrium rhodanatum · Natrium thiocyanat · Sodium thiocyanide · Sodium sulfocyanide · Natriumrhodanid
Data sources
Related molecules
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/516871
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Sodium thiocyanate (CAS 540-72-7), CNNaS - 3D ball-and-stick molecular model, engraved element symbols (C N Na S), MolGod STL previewDownload image

MG-STL-540-72-7-ENGRAVED · 87,776 △ · 4 MB · SHA-256 9fcd3734bb87e649

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Sodium thiocyanate (CAS 540-72-7), CNNaS - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-540-72-7-NORMAL · 1,664 △ · 81 KB · SHA-256 258e87b9204376dc

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Model
Sodium thiocyanate · 540-72-7
InChIKey
VGTPCRGMBIAPIM-UHFFFAOYSA-M
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Sodium thiocyanate (CAS 540-72-7)
License & provenance record
Sodium thiocyanate (CAS 540-72-7) →
MolGod molecule record
Sodium thiocyanate →
Source data
PubChem CID 516871 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
258e87b9204376dc175b5be6189b3c6c1fc24be8e75f0bde66b68814e9881bb2
MD5 (STL)
adca35bdb01945ea17b6501e9b2ea772
Model identifier
MG-STL-540-72-7
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

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