5-ethenyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 263802
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: c12c(c(=O)[nH]c(n1)C=C)c1c(s2)CCCC1
• Canonical SMILES: C=Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C12H12N2OS/c1-2-9-13-11(15)10-7-5-3-4-6-8(7)16-12(10)14-9/h2H,1,3-6H2,(H,13,14,15)
• InChIKey: OVSHRHXQNLFAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethenyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 5-ethenyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 5-ethenyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

Database IDs

• MDL Number: MFCD13368199
• PubChem SID: 164319712
• PubChem CID: 47002170

CALCULATED PROPERTIES

• Acid pKa: 9.718423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.059611
• LogD (pH = 7.4): 3.0591073
• Log P: 3.0608652
• Molar Refractivity: 65.7236 cm^3
• Polarizability: 23.596313 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.42

Product Information

• Purity: 95%