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

• ChemBase ID: 249438
• Molecular Formular: C11H12N2OS2
• Molecular Mass: 252.35578
• Monoisotopic Mass: 252.03910501
• SMILES: c12c(c(=O)[nH]c(n1)S)c1c(s2)CC(CC1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)[nH]c(n1)S
• InChI: InChI=1S/C11H12N2OS2/c1-5-2-3-6-7(4-5)16-10-8(6)9(14)12-11(15)13-10/h5H,2-4H2,1H3,(H2,12,13,14,15)
• InChIKey: YKCFHYYFCDDLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 2-mercapto-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06655809
• PubChem SID: 164305348
• PubChem CID: 2910266

CALCULATED PROPERTIES

• Acid pKa: 6.3999114
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5318542
• LogD (pH = 7.4): 2.773422
• Log P: 3.5785027
• Molar Refractivity: 68.8928 cm^3
• Polarizability: 25.101141 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.155

Product Information

• Purity: 95%