2-{[3-(trifluoromethyl)phenyl]methanesulfonyl}ethanethioamide

• ChemBase ID: 8236
• Molecular Formular: C10H10F3NO2S2
• Molecular Mass: 297.3171096
• Monoisotopic Mass: 297.01050523
• SMILES: c1c(cc(cc1)CS(=O)(=O)CC(=S)N)C(F)(F)F
• Canonical SMILES: NC(=S)CS(=O)(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H10F3NO2S2/c11-10(12,13)8-3-1-2-7(4-8)5-18(15,16)6-9(14)17/h1-4H,5-6H2,(H2,14,17)
• InChIKey: MUDDTUQATCGWDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(trifluoromethyl)phenyl]methanesulfonyl}ethanethioamide
• IUPAC Traditional name: 2-{[3-(trifluoromethyl)phenyl]methanesulfonyl}ethanethioamide
• Synonyms: 2-[3-(Trifluoromethyl)benzylsulfonyl]thioacetamide; 2-(3-Trifluoromethyl-alpha-toluenesulfonyl)thioacetamide; 2-[3-(Trifluoromethyl)benzylsulfonyl]-thioacetamide; [3-(Trifluoromethyl)benzylsulphonyl]thioacetamide 97%; 2-{[3-(trifluoromethyl)benzyl]sulfonyl}ethanethioamide; 2-(3-三氟甲基-α-甲苯磺酰)硫代乙酰胺

Database IDs

• CAS Number: 175276-83-2
• EC Number: None
• MDL Number: MFCD00052940
• PubChem SID: 160971543
• PubChem CID: 2777473

CALCULATED PROPERTIES

• Acid pKa: 4.557646
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.486867
• LogD (pH = 7.4): -1.0818514
• Log P: 1.471017
• Molar Refractivity: 66.685 cm^3
• Polarizability: 25.752787 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-168°C; 165-168°C

Safety Information

• Storage Warning: Irritant/Stench
• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 97%