11-(2,4-dimethylphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 230286
• Molecular Formular: C17H16N2OS2
• Molecular Mass: 328.45174
• Monoisotopic Mass: 328.07040514
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCC1)S)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C17H16N2OS2/c1-9-6-7-12(10(2)8-9)19-16(20)14-11-4-3-5-13(11)22-15(14)18-17(19)21/h6-8H,3-5H2,1-2H3,(H,18,21)
• InChIKey: CILAACYGWIFMGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(2,4-dimethylphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC Traditional name: 11-(2,4-dimethylphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 5-(2,4-Dimethyl-phenyl)-6-mercapto-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one

Database IDs

• MDL Number: MFCD03479999
• PubChem SID: 164286196
• PubChem CID: 2356957

CALCULATED PROPERTIES

• Acid pKa: 6.029506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.653454
• LogD (pH = 7.4): 4.7968326
• Log P: 5.755392
• Molar Refractivity: 94.4999 cm^3
• Polarizability: 34.688026 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.553

Product Information

• Purity: 95%