sodium benzenethiolate

C6H5NaS — CID 4110039

IUPACsodium benzenethiolate
SMILES[Na+].[S-]c1ccccc1
InChIInChI=1S/C6H6S.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1
InChIKeyRZWQDAUIUBVCDD-UHFFFAOYSA-M
MW132.16 g/mol
LogP-1.40
Rot. Bonds

About sodium benzenethiolate

sodium benzenethiolate (PubChem CID 4110039) has the molecular formula C6H5NaS and a molecular weight of 132.16 g/mol. Its IUPAC name is sodium benzenethiolate.

Molecular Properties

Compound Namesodium benzenethiolate
PubChem CID4110039
Molecular FormulaC6H5NaS
Molecular Weight132.16 g/mol
Exact Mass132.00
IUPAC Namesodium benzenethiolate
SMILES[Na+].[S-]c1ccccc1
InChIInChI=1S/C6H6S.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1
InChIKeyRZWQDAUIUBVCDD-UHFFFAOYSA-M
XLogP-1.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium benzenethiolate?
The IUPAC name of sodium benzenethiolate (CID 4110039) is sodium benzenethiolate.
What is the SMILES notation for sodium benzenethiolate?
The canonical SMILES for sodium benzenethiolate is [Na+].[S-]c1ccccc1.
What is the InChIKey of sodium benzenethiolate?
The InChIKey is RZWQDAUIUBVCDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6S.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1.
What are the key properties of sodium benzenethiolate?
sodium benzenethiolate has a molecular weight of 132.16 g/mol, XLogP of -1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium benzenethiolate is sourced from PubChem (CID 4110039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).