2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 124219
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: c1(=S)[nH]c2c([nH]1)ccc(C(=O)O)c2
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(=S)[nH]2
• InChI: InChI=1S/C8H6N2O2S/c11-7(12)4-1-2-5-6(3-4)10-8(13)9-5/h1-3H,(H,11,12)(H2,9,10,13)
• InChIKey: DCRZVUIGGYMOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-sulfanylidene-1,3-dihydro-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid; 2-thioxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylic acid

Database IDs

• CAS Number: 58089-25-1
• MDL Number: MFCD01233170
• PubChem SID: 162218572
• PubChem CID: 703333

CALCULATED PROPERTIES

• Acid pKa: 4.0437784
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.22441074
• LogD (pH = 7.4): -1.5146842
• Log P: 1.6928618
• Molar Refractivity: 55.2419 cm^3
• Polarizability: 19.47757 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.431

Product Information

• Purity: 95%