2-(pyridine-2-sulfonyl)ethanethioamide

• ChemBase ID: 296231
• Molecular Formular: C7H8N2O2S2
• Molecular Mass: 216.28062
• Monoisotopic Mass: 216.00271951
• SMILES: c1ccnc(c1)S(=O)(=O)CC(=S)N
• Canonical SMILES: NC(=S)CS(=O)(=O)c1ccccn1
• InChI: InChI=1S/C7H8N2O2S2/c8-6(12)5-13(10,11)7-3-1-2-4-9-7/h1-4H,5H2,(H2,8,12)
• InChIKey: SXZDKXKPNUSOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridine-2-sulfonyl)ethanethioamide
• IUPAC Traditional name: 2-(pyridine-2-sulfonyl)ethanethioamide
• Synonyms: 2-(2-Pyridylsulfonyl)thioacetamide; 2-(2-吡啶基磺酰)硫代乙酰胺

Database IDs

• CAS Number: 175276-91-2
• EC Number: None
• MDL Number: MFCD00052951
• PubChem SID: 180681762
• PubChem CID: 2744016

CALCULATED PROPERTIES

• Acid pKa: 4.939892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45577127
• LogD (pH = 7.4): -2.1094365
• Log P: 0.20781739
• Molar Refractivity: 53.8669 cm^3
• Polarizability: 21.845236 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 138°C dec.

Safety Information

• 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%