2-(2-methylpropane-2-sulfonyl)ethanethioamide

• ChemBase ID: 86604
• Molecular Formular: C6H13NO2S2
• Molecular Mass: 195.30292
• Monoisotopic Mass: 195.03877066
• SMILES: S(=O)(=O)(CC(=S)N)C(C)(C)C
• Canonical SMILES: NC(=S)CS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C6H13NO2S2/c1-6(2,3)11(8,9)4-5(7)10/h4H2,1-3H3,(H2,7,10)
• InChIKey: MNLXPMODUGFBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropane-2-sulfonyl)ethanethioamide
• IUPAC Traditional name: 2-(2-methylpropane-2-sulfonyl)ethanethioamide
• Synonyms: 2-(tert-Butylsulfonyl)thioacetamide; 2-(tert-butylsulphonyl)ethanethioamide; 2-(叔丁磺酰)硫代乙酰胺

Database IDs

• CAS Number: 175277-31-3
• EC Number: None
• MDL Number: MFCD00084920
• PubChem SID: 162073720
• PubChem CID: 2745402

CALCULATED PROPERTIES

• Acid pKa: 4.550548
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7634079
• LogD (pH = 7.4): -2.3294504
• Log P: 0.2270335
• Molar Refractivity: 49.7383 cm^3
• Polarizability: 20.534105 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-186°C; 184-186°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%