11-(3-methylphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 230222
• Molecular Formular: C16H14N2OS2
• Molecular Mass: 314.42516
• Monoisotopic Mass: 314.05475508
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCC1)S)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C16H14N2OS2/c1-9-4-2-5-10(8-9)18-15(19)13-11-6-3-7-12(11)21-14(13)17-16(18)20/h2,4-5,8H,3,6-7H2,1H3,(H,17,20)
• InChIKey: DHFNWEMAAIUPAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03286034
• PubChem SID: 164286132
• PubChem CID: 3862566

CALCULATED PROPERTIES

• Acid pKa: 5.984611
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1301465
• LogD (pH = 7.4): 4.26888
• Log P: 5.2419705
• Molar Refractivity: 89.4587 cm^3
• Polarizability: 32.925083 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.054

Product Information

• Purity: 95%