4-(2-methylphenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase ID: 230298
• Molecular Formular: C18H18N2OS2
• Molecular Mass: 342.47832
• Monoisotopic Mass: 342.08605521
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCCCC1)S)c1c(C)cccc1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1c1ccccc1C)CCCCC3
• InChI: InChI=1S/C18H18N2OS2/c1-11-7-5-6-9-13(11)20-17(21)15-12-8-3-2-4-10-14(12)23-16(15)19-18(20)22/h5-7,9H,2-4,8,10H2,1H3,(H,19,22)
• InChIKey: NEMJIHVLDYYUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-(2-methylphenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• Synonyms: 2-Mercapto-3-o-tolyl-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one

Database IDs

• MDL Number: MFCD03947449
• PubChem SID: 164286208
• PubChem CID: 2346379

CALCULATED PROPERTIES

• Acid pKa: 6.051358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.0334716
• LogD (pH = 7.4): 5.17985
• Log P: 6.1311083
• Molar Refractivity: 98.6607 cm^3
• Polarizability: 36.604492 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.172

Product Information

• Purity: 95%