2-(4,5-dihydro-1H-imidazol-2-yl)benzene-1-thiol

• ChemBase ID: 41407
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: C1(=NCCN1)c1c(S)cccc1
• Canonical SMILES: Sc1ccccc1C1=NCCN1
• InChI: InChI=1S/C9H10N2S/c12-8-4-2-1-3-7(8)9-10-5-6-11-9/h1-4,12H,5-6H2,(H,10,11)
• InChIKey: YDPWBCYJZWQKDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dihydro-1H-imidazol-2-yl)benzene-1-thiol
• IUPAC Traditional name: 2-(4,5-dihydro-1H-imidazol-2-yl)benzenethiol
• Synonyms: 2-(4,5-Dihydro-1H-imidazol-2-yl)benzenethiol

Database IDs

• CAS Number: 53440-31-6
• MDL Number: MFCD01815126
• PubChem SID: 162046170
• PubChem CID: 5524212

CALCULATED PROPERTIES

• Acid pKa: 4.058062
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6595834
• LogD (pH = 7.4): 1.6746792
• Log P: 1.6745204
• Molar Refractivity: 53.0277 cm^3
• Polarizability: 20.020031 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 °C; 210°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%