2-sulfanylpropan-1-ol

• ChemBase ID: 284918
• Molecular Formular: C3H8OS
• Molecular Mass: 92.16002
• Monoisotopic Mass: 92.02958588
• SMILES: SC(CO)C
• Canonical SMILES: CC(CO)S
• InChI: InChI=1S/C3H8OS/c1-3(5)2-4/h3-5H,2H2,1H3
• InChIKey: QNNVICQPXUUBSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylpropan-1-ol
• IUPAC Traditional name: 2-sulfanylpropan-1-ol
• Synonyms: 2-sulfanylpropan-1-ol

Database IDs

• MDL Number: MFCD20731174
• PubChem SID: 180670449
• PubChem CID: 102921

CALCULATED PROPERTIES

• Acid pKa: 9.864561
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.27751625
• LogD (pH = 7.4): 0.27615327
• Log P: 0.27753365
• Molar Refractivity: 25.1272 cm^3
• Polarizability: 9.935163 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.017

Product Information

• Purity: 95%