4-methanesulfonylbenzene-1-carbothioamide

• ChemBase ID: 268454
• Molecular Formular: C8H9NO2S2
• Molecular Mass: 215.29256
• Monoisotopic Mass: 215.00747053
• SMILES: S(=O)(=O)(c1ccc(C(=S)N)cc1)C
• Canonical SMILES: NC(=S)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C8H9NO2S2/c1-13(10,11)7-4-2-6(3-5-7)8(9)12/h2-5H,1H3,(H2,9,12)
• InChIKey: GLMBGLFCFNSJIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylbenzene-1-carbothioamide
• IUPAC Traditional name: 4-methanesulfonylbenzenecarbothioamide
• Synonyms: 4-methanesulfonylbenzene-1-carbothioamide

Database IDs

• MDL Number: MFCD16622123
• PubChem SID: 164324364
• PubChem CID: 3003267

CALCULATED PROPERTIES

• Acid pKa: 11.517541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.55406463
• LogD (pH = 7.4): 0.5540938
• Log P: 0.5540642
• Molar Refractivity: 57.1309 cm^3
• Polarizability: 22.510275 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 0.435

Product Information

• Purity: 95%