2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]butanoic acid

• ChemBase ID: 28165
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: c1(nc2c(n1C)cccc2)SC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)Sc1nc2c(n1C)cccc2
• InChI: InChI=1S/C12H14N2O2S/c1-3-10(11(15)16)17-12-13-8-6-4-5-7-9(8)14(12)2/h4-7,10H,3H2,1-2H3,(H,15,16)
• InChIKey: VFZXCSXXRQFFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04277491
• PubChem SID: 160991472
• PubChem CID: 2772782

CALCULATED PROPERTIES

• Acid pKa: 3.614456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6748873
• LogD (pH = 7.4): -0.0033717924
• Log P: 2.4501607
• Molar Refractivity: 67.3475 cm^3
• Polarizability: 27.346926 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