1-amino-2-methyl-3-(methylsulfanyl)propan-2-ol

• ChemBase ID: 277515
• Molecular Formular: C5H13NOS
• Molecular Mass: 135.22782
• Monoisotopic Mass: 135.07178504
• SMILES: C(O)(CSC)(CN)C
• Canonical SMILES: CC(CN)(CSC)O
• InChI: InChI=1S/C5H13NOS/c1-5(7,3-6)4-8-2/h7H,3-4,6H2,1-2H3
• InChIKey: FAAUGCYOEQBJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982379
• PubChem SID: 164333425
• PubChem CID: 54594658

CALCULATED PROPERTIES

• Acid pKa: 14.366776
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1821027
• LogD (pH = 7.4): -2.3465254
• Log P: -0.182848
• Molar Refractivity: 37.6454 cm^3
• Polarizability: 15.145694 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.336

Product Information

• Purity: 95%