cyclobutanecarbothioamide

• ChemBase ID: 239505
• Molecular Formular: C5H9NS
• Molecular Mass: 115.19666
• Monoisotopic Mass: 115.04557029
• SMILES: C(=S)(C1CCC1)N
• Canonical SMILES: NC(=S)C1CCC1
• InChI: InChI=1S/C5H9NS/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H2,6,7)
• InChIKey: TTWOGACPCNPSNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclobutanecarbothioamide
• IUPAC Traditional name: cyclobutanecarbothioamide
• Synonyms: cyclobutanecarbothioamide

Database IDs

• MDL Number: MFCD09757542
• PubChem SID: 164295415
• PubChem CID: 22141088

CALCULATED PROPERTIES

• Acid pKa: 12.715499
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.0839158
• LogD (pH = 7.4): 1.0839177
• Log P: 1.0839461
• Molar Refractivity: 34.457 cm^3
• Polarizability: 13.795401 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.659

Product Information

• Purity: 95%