(2R)-2-amino-4-(methylsulfanyl)butan-1-ol

• ChemBase ID: 31677
• Molecular Formular: C5H13NOS
• Molecular Mass: 135.22782
• Monoisotopic Mass: 135.07178504
• SMILES: S(CC[C@@H](N)CO)C
• Canonical SMILES: CSCC[C@H](CO)N
• InChI: InChI=1S/C5H13NOS/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/t5-/m1/s1
• InChIKey: MIQJGZAEWQQAPN-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-4-(methylsulfanyl)butan-1-ol
• IUPAC Traditional name: (2R)-2-amino-4-(methylsulfanyl)butan-1-ol
• Synonyms: (R)-2-Amino-4-methylsulfanyl-butan-1-ol

Database IDs

• MDL Number: MFCD00235938
• PubChem SID: 160994984
• PubChem CID: 7000073

CALCULATED PROPERTIES

• LogD (pH = 5.5): -3.2582843
• LogD (pH = 7.4): -2.5657992
• Log P: -0.24755748
• Molar Refractivity: 37.7186 cm^3
• Polarizability: 15.144757 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.126363
• H Acceptors: 2
• H Donor: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false