5-chlorothiophene-2-carbothioamide

• ChemBase ID: 262010
• Molecular Formular: C5H4ClNS2
• Molecular Mass: 177.67496
• Monoisotopic Mass: 176.94736881
• SMILES: c1(sc(cc1)Cl)C(=S)N
• Canonical SMILES: NC(=S)c1ccc(s1)Cl
• InChI: InChI=1S/C5H4ClNS2/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H2,7,8)
• InChIKey: MLOPLHLFVKWWEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chlorothiophene-2-carbothioamide
• IUPAC Traditional name: 5-chlorothiophene-2-carbothioamide
• Synonyms: 5-chlorothiophene-2-carbothioamide

Database IDs

• MDL Number: MFCD11179446
• PubChem SID: 164317920
• PubChem CID: 15076240

CALCULATED PROPERTIES

• Acid pKa: 14.661088
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.3966777
• LogD (pH = 7.4): 2.3966777
• Log P: 2.3966777
• Molar Refractivity: 43.9819 cm^3
• Polarizability: 17.14213 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.136

Product Information

• Purity: 95%