2-{[4-(2-methylphenyl)-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl]sulfanyl}acetic acid

• ChemBase ID: 234806
• Molecular Formular: C11H10N2O2S3
• Molecular Mass: 298.4043
• Monoisotopic Mass: 297.99044057
• SMILES: n1(c(=S)sc(n1)SCC(=O)O)c1c(C)cccc1
• Canonical SMILES: OC(=O)CSc1nn(c(=S)s1)c1ccccc1C
• InChI: InChI=1S/C11H10N2O2S3/c1-7-4-2-3-5-8(7)13-11(16)18-10(12-13)17-6-9(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: SQDZYOXCAKCAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-methylphenyl)-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl}acetic acid
• Synonyms: {[4-(2-methylphenyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD06357818
• PubChem SID: 164290716
• PubChem CID: 2512392

CALCULATED PROPERTIES

• Acid pKa: 3.8341837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4070396
• LogD (pH = 7.4): 0.82987684
• Log P: 4.0762267
• Molar Refractivity: 79.517 cm^3
• Polarizability: 30.756859 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.123

Product Information

• Purity: 95%