2-methanesulfonylethanethioamide

• ChemBase ID: 278011
• Molecular Formular: C3H7NO2S2
• Molecular Mass: 153.22318
• Monoisotopic Mass: 152.99182047
• SMILES: S(=O)(=O)(CC(=S)N)C
• Canonical SMILES: NC(=S)CS(=O)(=O)C
• InChI: InChI=1S/C3H7NO2S2/c1-8(5,6)2-3(4)7/h2H2,1H3,(H2,4,7)
• InChIKey: SWXPAPNPQXSLMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylethanethioamide
• IUPAC Traditional name: 2-methanesulfonylethanethioamide
• Synonyms: 2-methanesulfonylethanethioamide

Database IDs

• MDL Number: MFCD00085139
• PubChem SID: 164333921
• PubChem CID: 2745398

CALCULATED PROPERTIES

• Acid pKa: 4.6039715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.227535
• LogD (pH = 7.4): -3.8124485
• Log P: -1.2834938
• Molar Refractivity: 36.1817 cm^3
• Polarizability: 15.033757 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.612

Product Information

• Purity: 95%