N-methyl-4-sulfanylbutanamide

• ChemBase ID: 248781
• Molecular Formular: C5H11NOS
• Molecular Mass: 133.21194
• Monoisotopic Mass: 133.05613498
• SMILES: C(=O)(NC)CCCS
• Canonical SMILES: CNC(=O)CCCS
• InChI: InChI=1S/C5H11NOS/c1-6-5(7)3-2-4-8/h8H,2-4H2,1H3,(H,6,7)
• InChIKey: IBXUUHQMQWBEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-sulfanylbutanamide
• IUPAC Traditional name: N-methyl-4-sulfanylbutanamide
• Synonyms: N-methyl-4-sulfanylbutanamide

Database IDs

• MDL Number: MFCD19222907
• PubChem SID: 164304691
• PubChem CID: 104159

CALCULATED PROPERTIES

• Acid pKa: 10.196472
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.15317467
• LogD (pH = 7.4): 0.15253958
• Log P: 0.15318303
• Molar Refractivity: 36.5478 cm^3
• Polarizability: 14.2099085 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0090

Product Information

• Purity: 95%