2-{7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}benzoic acid

• ChemBase ID: 231560
• Molecular Formular: C16H12N2O2S2
• Molecular Mass: 328.40868
• Monoisotopic Mass: 328.03401963
• SMILES: c12c(sc3c2CCC3)ncnc1Sc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1Sc1ncnc2c1c1CCCc1s2
• InChI: InChI=1S/C16H12N2O2S2/c19-16(20)10-4-1-2-6-12(10)22-15-13-9-5-3-7-11(9)21-14(13)17-8-18-15/h1-2,4,6,8H,3,5,7H2,(H,19,20)
• InChIKey: QFTBUYQYYPLHDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}benzoic acid
• IUPAC Traditional name: 2-{7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}benzoic acid
• Synonyms: 2-(2,3-Dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]inden-4-ylsulfanyl)-benzoic acid

Database IDs

• MDL Number: MFCD03973224
• PubChem SID: 164287470
• PubChem CID: 2415319

CALCULATED PROPERTIES

• Acid pKa: 3.2571924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6504004
• LogD (pH = 7.4): 1.439246
• Log P: 4.8741374
• Molar Refractivity: 89.0881 cm^3
• Polarizability: 33.674725 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 3.932

Product Information

• Purity: 95%