2-(4-methylbenzenesulfonyl)ethanethioamide

• ChemBase ID: 254413
• Molecular Formular: C9H11NO2S2
• Molecular Mass: 229.31914
• Monoisotopic Mass: 229.0231206
• SMILES: S(=O)(=O)(CC(=S)N)c1ccc(cc1)C
• Canonical SMILES: NC(=S)CS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C9H11NO2S2/c1-7-2-4-8(5-3-7)14(11,12)6-9(10)13/h2-5H,6H2,1H3,(H2,10,13)
• InChIKey: FNTLDGUNVNVEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzenesulfonyl)ethanethioamide
• IUPAC Traditional name: 2-(4-methylbenzenesulfonyl)ethanethioamide
• Synonyms: 2-[(4-methylphenyl)sulfonyl]ethanethioamide

Database IDs

• MDL Number: MFCD09802170
• PubChem SID: 164310323
• PubChem CID: 12275800

CALCULATED PROPERTIES

• Acid pKa: 5.2549477
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90405023
• LogD (pH = 7.4): -0.728473
• Log P: 1.3444537
• Molar Refractivity: 60.7515 cm^3
• Polarizability: 24.479534 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.579

Product Information

• Purity: 95%