2-(5-sulfanyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-ol

• ChemBase ID: 89351
• Molecular Formular: C3H6N4OS
• Molecular Mass: 146.17094
• Monoisotopic Mass: 146.02623183
• SMILES: n1c(n(CCO)nn1)S
• Canonical SMILES: OCCn1nnnc1S
• InChI: InChI=1S/C3H6N4OS/c8-2-1-7-3(9)4-5-6-7/h8H,1-2H2,(H,4,6,9)
• InChIKey: YKYUEQRWYGVUKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-sulfanyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-sulfanyl-1,2,3,4-tetrazol-1-yl)ethanol
• Synonyms: 1-(2-Hydroxyethyl)-5-mercapto-1H-tetrazole; 1-(2-Hydroxyethyl)-1H-tetrazole-5-thiol

Database IDs

• CAS Number: 56610-81-2
• MDL Number: MFCD06658157
• PubChem SID: 162076231
• PubChem CID: 10307870

CALCULATED PROPERTIES

• Acid pKa: 7.1617675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5689398
• LogD (pH = 7.4): -0.96892035
• Log P: -0.5599331
• Molar Refractivity: 47.31 cm^3
• Polarizability: 12.828414 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant