2-[(1-tert-butyl-1H-imidazol-2-yl)sulfanyl]acetic acid

• ChemBase ID: 267032
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: c1(n(C(C)(C)C)ccn1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nccn1C(C)(C)C
• InChI: InChI=1S/C9H14N2O2S/c1-9(2,3)11-5-4-10-8(11)14-6-7(12)13/h4-5H,6H2,1-3H3,(H,12,13)
• InChIKey: NFHIYVCGVVINQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-tert-butyl-1H-imidazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(1-tert-butylimidazol-2-yl)sulfanyl]acetic acid
• Synonyms: 2-[(1-tert-butyl-1H-imidazol-2-yl)sulfanyl]acetic acid

Database IDs

• MDL Number: MFCD11201206
• PubChem SID: 164322942
• PubChem CID: 29063352

CALCULATED PROPERTIES

• Acid pKa: 3.900695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.196181
• LogD (pH = 7.4): -1.3778669
• Log P: 0.44871378
• Molar Refractivity: 56.1795 cm^3
• Polarizability: 21.723154 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.552

Product Information

• Purity: 95%