cyclopentanecarbothioamide

• ChemBase ID: 260995
• Molecular Formular: C6H11NS
• Molecular Mass: 129.22324
• Monoisotopic Mass: 129.06122036
• SMILES: C(=S)(C1CCCC1)N
• Canonical SMILES: NC(=S)C1CCCC1
• InChI: InChI=1S/C6H11NS/c7-6(8)5-3-1-2-4-5/h5H,1-4H2,(H2,7,8)
• InChIKey: WJWCBZIJPAIHLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentanecarbothioamide
• IUPAC Traditional name: cyclopentanecarbothioamide
• Synonyms: cyclopentanecarbothioamide

Database IDs

• CAS Number: 42202-73-3
• MDL Number: MFCD09757544
• PubChem SID: 164316905
• PubChem CID: 22141080

CALCULATED PROPERTIES

• Acid pKa: 12.679624
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.5284815
• LogD (pH = 7.4): 1.5284835
• Log P: 1.5285149
• Molar Refractivity: 39.058 cm^3
• Polarizability: 15.641895 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.218

Product Information

• Purity: 95%