2-[2-(cyclohexylsulfanyl)-1H-1,3-benzodiazol-1-yl]acetic acid

• ChemBase ID: 28149
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: c1(n(c2c(n1)cccc2)CC(=O)O)SC1CCCCC1
• Canonical SMILES: OC(=O)Cn1c(SC2CCCCC2)nc2c1cccc2
• InChI: InChI=1S/C15H18N2O2S/c18-14(19)10-17-13-9-5-4-8-12(13)16-15(17)20-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,19)
• InChIKey: CWUCHOMHJQWEGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(cyclohexylsulfanyl)-1H-1,3-benzodiazol-1-yl]acetic acid
• IUPAC Traditional name: [2-(cyclohexylsulfanyl)-1,3-benzodiazol-1-yl]acetic acid
• Synonyms: [2-(cyclohexylthio)-1H-benzimidazol-1-yl]acetic acid; [2-(Cyclohexylthio)-1H-benzimidazol-1-yl]-acetic acid

Database IDs

• CAS Number: 331964-12-6
• MDL Number: MFCD01128228
• PubChem SID: 160991456
• PubChem CID: 793004

CALCULATED PROPERTIES

• Acid pKa: 3.6282935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4843535
• LogD (pH = 7.4): 0.80404323
• Log P: 3.2875807
• Molar Refractivity: 79.2946 cm^3
• Polarizability: 32.222385 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false