pentanethioamide

• ChemBase ID: 258144
• Molecular Formular: C5H11NS
• Molecular Mass: 117.21254
• Monoisotopic Mass: 117.06122036
• SMILES: C(=S)(N)CCCC
• Canonical SMILES: CCCCC(=S)N
• InChI: InChI=1S/C5H11NS/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)
• InChIKey: FFXIGVUMVPUWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentanethioamide
• IUPAC Traditional name: pentanethioamide
• Synonyms: pentanethioamide

Database IDs

• MDL Number: MFCD09803501
• PubChem SID: 164314054
• PubChem CID: 12534254

CALCULATED PROPERTIES

• Acid pKa: 13.025046
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.4492388
• LogD (pH = 7.4): 1.4492397
• Log P: 1.4492544
• Molar Refractivity: 36.2857 cm^3
• Polarizability: 14.53637 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.333

Product Information

• Purity: 95%