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

• ChemBase ID: 311758
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: c1(n(c2c(n1)cccc2)C1CCCCC1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc2c(n1C1CCCCC1)cccc2
• InChI: InChI=1S/C15H18N2O2S/c18-14(19)10-20-15-16-12-8-4-5-9-13(12)17(15)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,19)
• InChIKey: TUBXMRNWYPJFOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclohexyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(1-cyclohexyl-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
• Synonyms: [(1-cyclohexyl-1H-benzimidazol-2-yl)thio]acetic acid

Database IDs

• CAS Number: 331963-97-4
• MDL Number: MFCD01128201

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4905407
• LogD (pH = 7.4): 0.7803302
• Log P: 3.2371492
• Molar Refractivity: 79.3438 cm^3
• Polarizability: 32.14333 Å^3
• Polar Surface Area: 55.12 Å^2