3-methylbutanethioamide

• ChemBase ID: 267737
• Molecular Formular: C5H11NS
• Molecular Mass: 117.21254
• Monoisotopic Mass: 117.06122036
• SMILES: C(=S)(N)CC(C)C
• Canonical SMILES: CC(CC(=S)N)C
• InChI: InChI=1S/C5H11NS/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7)
• InChIKey: NFWCTMFZCLAVSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutanethioamide
• IUPAC Traditional name: 3-methylbutanethioamide
• Synonyms: 3-methylbutanethioamide

Database IDs

• MDL Number: MFCD09802576
• PubChem SID: 164323647
• PubChem CID: 3034257

CALCULATED PROPERTIES

• Acid pKa: 12.969763
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.2916869
• LogD (pH = 7.4): 1.2916878
• Log P: 1.2917049
• Molar Refractivity: 36.2333 cm^3
• Polarizability: 14.536405 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.203

Product Information

• Purity: 95%