2-[(1H-imidazol-2-ylmethyl)sulfanyl]acetic acid hydrochloride

• ChemBase ID: 272925
• Molecular Formular: C6H9ClN2O2S
• Molecular Mass: 208.66586
• Monoisotopic Mass: 208.00732622
• SMILES: n1c([nH]cc1)CSCC(=O)O.Cl
• Canonical SMILES: OC(=O)CSCc1ncc[nH]1.Cl
• InChI: InChI=1S/C6H8N2O2S.ClH/c9-6(10)4-11-3-5-7-1-2-8-5;/h1-2H,3-4H2,(H,7,8)(H,9,10);1H
• InChIKey: VZQGBHMDZKIFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1H-imidazol-2-ylmethyl)sulfanyl]acetic acid hydrochloride
• IUPAC Traditional name: [(1H-imidazol-2-ylmethyl)sulfanyl]acetic acid hydrochloride
• Synonyms: 2-[(1H-imidazol-2-ylmethyl)sulfanyl]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD18483218
• PubChem SID: 164328835
• PubChem CID: 54592697

CALCULATED PROPERTIES

• Acid pKa: 3.8300996
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5733039
• LogD (pH = 7.4): -2.6018863
• Log P: -1.5222434
• Molar Refractivity: 42.1659 cm^3
• Polarizability: 16.315063 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.098

Product Information

• Purity: 95%