2-(propan-2-ylsulfanyl)-1H-1,3-benzodiazole

• ChemBase ID: 113287
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: c1(nc2c([nH]1)cccc2)SC(C)C
• Canonical SMILES: CC(Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C10H12N2S/c1-7(2)13-10-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3,(H,11,12)
• InChIKey: LTAKQCSXVMTUGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-ylsulfanyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(isopropylsulfanyl)-1H-1,3-benzodiazole
• Synonyms: 2-(Isopropylthio)-1H-benzimidazole

Database IDs

• CAS Number: 124530-70-7
• MDL Number: MFCD00159992
• PubChem SID: 162098366
• PubChem CID: 1538716

CALCULATED PROPERTIES

• Acid pKa: 10.452018
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1157653
• LogD (pH = 7.4): 3.1371753
• Log P: 3.1377983
• Molar Refractivity: 56.4665 cm^3
• Polarizability: 23.285927 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.394

Product Information

• Purity: 95+%