sodium isothiocyanate

CNNaS — CID 10953423

About sodium isothiocyanate

sodium isothiocyanate (PubChem CID 10953423) has the molecular formula CNNaS and a molecular weight of 81.08 g/mol. Its IUPAC name is sodium isothiocyanate.

Molecular Properties

• Compound Name: sodium isothiocyanate
• PubChem CID: 10953423
• Molecular Formula: CNNaS
• Molecular Weight: 81.08 g/mol
• Exact Mass: 80.96
• IUPAC Name: sodium isothiocyanate
• SMILES: [N-]=C=S.[Na+]
• InChI: InChI=1S/CNS.Na/c2-1-3;/q-1;+1
• InChIKey: RROSXLCQOOGZBR-UHFFFAOYSA-N
• XLogP: -2.34
• TPSA: 22.30 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 4
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	81.08
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium isothiocyanate?

The IUPAC name of sodium isothiocyanate (CID 10953423) is sodium isothiocyanate.

What is the SMILES notation for sodium isothiocyanate?

The canonical SMILES for sodium isothiocyanate is [N-]=C=S.[Na+].

What is the InChIKey of sodium isothiocyanate?

The InChIKey is RROSXLCQOOGZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/CNS.Na/c2-1-3;/q-1;+1.

What are the key properties of sodium isothiocyanate?

sodium isothiocyanate has a molecular weight of 81.08 g/mol, XLogP of -2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for sodium isothiocyanate is sourced from PubChem (CID 10953423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).