3-amino-2-(methylsulfanyl)butan-1-ol

• ChemBase ID: 277740
• Molecular Formular: C5H13NOS
• Molecular Mass: 135.22782
• Monoisotopic Mass: 135.07178504
• SMILES: C(C(N)C)(SC)CO
• Canonical SMILES: CSC(C(N)C)CO
• InChI: InChI=1S/C5H13NOS/c1-4(6)5(3-7)8-2/h4-5,7H,3,6H2,1-2H3
• InChIKey: HPAAJQUKBGIDMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(methylsulfanyl)butan-1-ol
• IUPAC Traditional name: 3-amino-2-(methylsulfanyl)butan-1-ol
• Synonyms: 3-amino-2-(methylsulfanyl)butan-1-ol

Database IDs

• MDL Number: MFCD19982413
• PubChem SID: 164333650
• PubChem CID: 53621884

CALCULATED PROPERTIES

• Acid pKa: 15.054164
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1875632
• LogD (pH = 7.4): -2.3656552
• Log P: -0.18702462
• Molar Refractivity: 37.4534 cm^3
• Polarizability: 15.147083 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.011

Product Information

• Purity: 95%