3-sulfanylbutan-1-ol

• ChemBase ID: 281108
• Molecular Formular: C4H10OS
• Molecular Mass: 106.1866
• Monoisotopic Mass: 106.04523594
• SMILES: SC(CCO)C
• Canonical SMILES: CC(CCO)S
• InChI: InChI=1S/C4H10OS/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
• InChIKey: PHRRYVOQWOVNLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-sulfanylbutan-1-ol
• IUPAC Traditional name: 3-sulfanylbutan-1-ol
• Synonyms: 3-sulfanylbutan-1-ol

Database IDs

• MDL Number: MFCD12547123
• PubChem SID: 180666639
• PubChem CID: 6430893

CALCULATED PROPERTIES

• Acid pKa: 10.074417
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.4154364
• LogD (pH = 7.4): 0.4145951
• Log P: 0.41544712
• Molar Refractivity: 29.9156 cm^3
• Polarizability: 11.773158 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.4

Product Information

• Purity: 95%