pyridin-3-ylmethanethiol

• ChemBase ID: 4065
• Molecular Formular: C6H7NS
• Molecular Mass: 125.19148
• Monoisotopic Mass: 125.02992023
• SMILES: SCc1cccnc1
• Canonical SMILES: SCc1cccnc1
• InChI: InChI=1S/C6H7NS/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
• InChIKey: MBXKCLHOVPXMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-3-ylmethanethiol
• IUPAC Traditional name: C6H7NS
• Synonyms: 3-(Mercaptomethylene)Pyridine

Database IDs

• PubChem SID: 46505418; 160967499
• PubChem CID: 205225

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.917022
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1609105
• LogD (pH = 7.4): 1.2372596
• Log P: 1.239593
• Molar Refractivity: 36.7456 cm^3
• Polarizability: 14.330281 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.44
• LOG S: -1.89
• Solubility (Water): 1.62e+00 g/l

DETAILS

DrugBank - DB04490

Drug information: experimental