2-(thiophene-2-sulfonyl)ethanethioamide

• ChemBase ID: 82535
• Molecular Formular: C6H7NO2S3
• Molecular Mass: 221.32028
• Monoisotopic Mass: 220.96389147
• SMILES: S(=O)(=O)(c1cccs1)CC(=S)N
• Canonical SMILES: NC(=S)CS(=O)(=O)c1cccs1
• InChI: InChI=1S/C6H7NO2S3/c7-5(10)4-12(8,9)6-2-1-3-11-6/h1-3H,4H2,(H2,7,10)
• InChIKey: YNPIRUTXXLFXRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophene-2-sulfonyl)ethanethioamide
• IUPAC Traditional name: 2-(thiophene-2-sulfonyl)ethanethioamide
• Synonyms: 2-[(Thien-2-yl)sulphonyl]ethanethioamide; 2-[(2-Amino-2-thioxoethyl)sulphonyl]thiophene; 2-[(Thien-2-yl)sulphonyl]thioacetamide; 2-(2-thienylsulfonyl)ethanethioamide

Database IDs

• CAS Number: 175202-34-3
• MDL Number: MFCD00052277
• PubChem SID: 162069654
• PubChem CID: 2778709

CALCULATED PROPERTIES

• Acid pKa: 5.015383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16209866
• LogD (pH = 7.4): -1.4917543
• Log P: 0.77747023
• Molar Refractivity: 51.976 cm^3
• Polarizability: 21.444683 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-164°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%