3-(methanesulfonylmethyl)benzene-1-carbothioamide

• ChemBase ID: 282059
• Molecular Formular: C9H11NO2S2
• Molecular Mass: 229.31914
• Monoisotopic Mass: 229.0231206
• SMILES: S(=O)(=O)(Cc1cc(C(=S)N)ccc1)C
• Canonical SMILES: NC(=S)c1cccc(c1)CS(=O)(=O)C
• InChI: InChI=1S/C9H11NO2S2/c1-14(11,12)6-7-3-2-4-8(5-7)9(10)13/h2-5H,6H2,1H3,(H2,10,13)
• InChIKey: MNNJFPZRPYULDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfonylmethyl)benzene-1-carbothioamide
• IUPAC Traditional name: 3-(methanesulfonylmethyl)benzenecarbothioamide
• Synonyms: 3-(methanesulfonylmethyl)benzene-1-carbothioamide

Database IDs

• MDL Number: MFCD16990714
• PubChem SID: 180667590
• PubChem CID: 50989324

CALCULATED PROPERTIES

• Acid pKa: 12.530674
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3162005
• LogD (pH = 7.4): 0.31620333
• Log P: 0.31620046
• Molar Refractivity: 62.1319 cm^3
• Polarizability: 24.382524 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.367

Product Information

• Purity: 95%