2-hydroxy-4-(methylsulfanyl)butanamide

• ChemBase ID: 239123
• Molecular Formular: C5H11NO2S
• Molecular Mass: 149.21134
• Monoisotopic Mass: 149.0510496
• SMILES: C(=O)(C(CCSC)O)N
• Canonical SMILES: CSCCC(C(=O)N)O
• InChI: InChI=1S/C5H11NO2S/c1-9-3-2-4(7)5(6)8/h4,7H,2-3H2,1H3,(H2,6,8)
• InChIKey: INTUDBWOILOBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: 2-hydroxy-4-(methylsulfanyl)butanamide
• Synonyms: 2-hydroxy-4-(methylsulfanyl)butanamide

Database IDs

• MDL Number: MFCD16694143
• PubChem SID: 164295033
• PubChem CID: 10313220

CALCULATED PROPERTIES

• Acid pKa: 13.163456
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6273438
• LogD (pH = 7.4): -0.6273445
• Log P: -0.6273438
• Molar Refractivity: 37.7507 cm^3
• Polarizability: 14.870412 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.119

Product Information

• Purity: 95%