2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid

• ChemBase ID: 10966
• Molecular Formular: C5H8N2O2S
• Molecular Mass: 160.19422
• Monoisotopic Mass: 160.03064851
• SMILES: C1N=C(NC1)SCC(=O)O
• Canonical SMILES: OC(=O)CSC1=NCCN1
• InChI: InChI=1S/C5H8N2O2S/c8-4(9)3-10-5-6-1-2-7-5/h1-3H2,(H,6,7)(H,8,9)
• InChIKey: MXQQZVRKFFMIKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid
• IUPAC Traditional name: (4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid
• Synonyms: (4,5-Dihydro-1H-imidazol-2-ylsulfanyl)acetic acid

Database IDs

• MDL Number: MFCD00457419
• PubChem SID: 160974273
• PubChem CID: 314325

CALCULATED PROPERTIES

• Acid pKa: 3.542884
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7391169
• LogD (pH = 7.4): -1.7586284
• Log P: -1.7370809
• Molar Refractivity: 38.4989 cm^3
• Polarizability: 14.775775 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false