3-(3-methyl-2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoic acid

• ChemBase ID: 12524
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c1ccc2c(c1)n(c(=S)n2C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(=S)n(c2c1cccc2)C
• InChI: InChI=1S/C11H12N2O2S/c1-12-8-4-2-3-5-9(8)13(11(12)16)7-6-10(14)15/h2-5H,6-7H2,1H3,(H,14,15)
• InChIKey: MSSKJZNLJOAGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(3-methyl-2-sulfanylidene-1,3-benzodiazol-1-yl)propanoic acid
• Synonyms: 3-(3-Methyl-2-thioxo-2,3-dihydro-benzoimidazol-1-yl)-propionic acid

Database IDs

• MDL Number: MFCD00725603
• PubChem SID: 160975831
• PubChem CID: 768220

CALCULATED PROPERTIES

• Acid pKa: 4.3824105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6924381
• LogD (pH = 7.4): -1.0612258
• Log P: 1.8402737
• Molar Refractivity: 65.0015 cm^3
• Polarizability: 25.018045 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false