(2S)-2-amino-2-methyl-3-sulfanylpropanoic acid hydrochloride

• ChemBase ID: 237875
• Molecular Formular: C4H10ClNO2S
• Molecular Mass: 171.6457
• Monoisotopic Mass: 171.01207725
• SMILES: [C@](C(=O)O)(N)(CS)C.Cl
• Canonical SMILES: C[C@](C(=O)O)(CS)N.Cl
• InChI: InChI=1S/C4H9NO2S.ClH/c1-4(5,2-8)3(6)7;/h8H,2,5H2,1H3,(H,6,7);1H/t4-;/m1./s1
• InChIKey: MAGCVRLGTQSVGF-PGMHMLKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-methyl-3-sulfanylpropanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-amino-2-methyl-3-sulfanylpropanoic acid hydrochloride
• Synonyms: (2S)-2-amino-2-methyl-3-sulfanylpropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD08063383
• PubChem SID: 164293785
• PubChem CID: 10080831

CALCULATED PROPERTIES

• Acid pKa: 2.4311175
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.3596327
• LogD (pH = 7.4): -2.3654823
• Log P: -2.3595932
• Molar Refractivity: 32.9369 cm^3
• Polarizability: 13.238087 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.761

Product Information

• Purity: 95%