3-amino-4-(methylsulfanyl)butan-1-ol

• ChemBase ID: 278340
• Molecular Formular: C5H13NOS
• Molecular Mass: 135.22782
• Monoisotopic Mass: 135.07178504
• SMILES: S(CC(N)CCO)C
• Canonical SMILES: CSCC(CCO)N
• InChI: InChI=1S/C5H13NOS/c1-8-4-5(6)2-3-7/h5,7H,2-4,6H2,1H3
• InChIKey: KLZAYMUKQIJPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(methylsulfanyl)butan-1-ol
• IUPAC Traditional name: 3-amino-4-(methylsulfanyl)butan-1-ol
• Synonyms: 3-amino-4-(methylsulfanyl)butan-1-ol

Database IDs

• MDL Number: MFCD19982543
• PubChem SID: 164334250
• PubChem CID: 54594857

CALCULATED PROPERTIES

• Acid pKa: 15.923434
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.4046118
• LogD (pH = 7.4): -2.589351
• Log P: -0.40346494
• Molar Refractivity: 37.8726 cm^3
• Polarizability: 15.1452465 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.423

Product Information

• Purity: 95%