hexanethioamide

• ChemBase ID: 262917
• Molecular Formular: C6H13NS
• Molecular Mass: 131.23912
• Monoisotopic Mass: 131.07687042
• SMILES: C(=S)(N)CCCCC
• Canonical SMILES: CCCCCC(=S)N
• InChI: InChI=1S/C6H13NS/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)
• InChIKey: SDELOLXCTBXEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexanethioamide
• IUPAC Traditional name: 甲硫己脲
• Synonyms: hexanethioamide

Database IDs

• MDL Number: MFCD09810087
• PubChem SID: 164318827
• PubChem CID: 14364693

CALCULATED PROPERTIES

• Acid pKa: 13.02491
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.8938074
• LogD (pH = 7.4): 1.8938084
• Log P: 1.8938231
• Molar Refractivity: 40.8867 cm^3
• Polarizability: 16.383303 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.862

Product Information

• Purity: 95%