2-(4-chlorobenzenesulfonyl)ethanethioamide

• ChemBase ID: 86509
• Molecular Formular: C8H8ClNO2S2
• Molecular Mass: 249.73762
• Monoisotopic Mass: 248.96849818
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)CC(=S)N
• Canonical SMILES: NC(=S)CS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H8ClNO2S2/c9-6-1-3-7(4-2-6)14(11,12)5-8(10)13/h1-4H,5H2,(H2,10,13)
• InChIKey: OGQJCNYNVJXWBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzenesulfonyl)ethanethioamide
• IUPAC Traditional name: 2-(4-chlorobenzenesulfonyl)ethanethioamide
• Synonyms: 2-(4-Chlorobenzenesulfonyl)thioacetamide; 2-(4-Chlorophenylsulfonyl)thioacetamide; 2-[(4-chlorophenyl)sulphonyl]ethanethioamide; 2-[(4-chlorophenyl)sulfonyl]ethanethioamide; 2-(4-氯苯基)磺酰硫代乙酰胺

Database IDs

• CAS Number: 59865-87-1
• EC Number: None
• MDL Number: MFCD00052824
• PubChem SID: 162073625
• PubChem CID: 2743732

CALCULATED PROPERTIES

• Acid pKa: 5.2359242
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.98332906
• LogD (pH = 7.4): -0.652939
• Log P: 1.435077
• Molar Refractivity: 60.5151 cm^3
• Polarizability: 24.616703 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-190°C; 188-192°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%