2-methanesulfonylethane-1-thiol

• ChemBase ID: 271856
• Molecular Formular: C3H8O2S2
• Molecular Mass: 140.22442
• Monoisotopic Mass: 139.9965715
• SMILES: S(=O)(=O)(CCS)C
• Canonical SMILES: SCCS(=O)(=O)C
• InChI: InChI=1S/C3H8O2S2/c1-7(4,5)3-2-6/h6H,2-3H2,1H3
• InChIKey: AEZDLVGHZRXUPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylethane-1-thiol
• IUPAC Traditional name: 2-methanesulfonylethanethiol
• Synonyms: 2-methanesulfonylethane-1-thiol

Database IDs

• MDL Number: MFCD12780441
• PubChem SID: 164327766
• PubChem CID: 18552224

CALCULATED PROPERTIES

• Acid pKa: 10.042324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7434342
• LogD (pH = 7.4): -0.7443399
• Log P: -0.7434226
• Molar Refractivity: 32.5113 cm^3
• Polarizability: 13.5373 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.672

Product Information

• Purity: 95%