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

• ChemBase ID: 230421
• Molecular Formular: C10H10N2OS2
• Molecular Mass: 238.3292
• Monoisotopic Mass: 238.02345495
• SMILES: c12c(c(=O)[nH]c(n1)S)c1c(s2)CCCC1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C10H10N2OS2/c13-8-7-5-3-1-2-4-6(5)15-9(7)12-10(14)11-8/h1-4H2,(H2,11,12,13,14)
• InChIKey: RSNWFCGFCZRUBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 38201-60-4
• MDL Number: MFCD00193258
• PubChem SID: 164286331
• PubChem CID: 726062

CALCULATED PROPERTIES

• Acid pKa: 6.3519516
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.239883
• LogD (pH = 7.4): 2.4633968
• Log P: 3.2914834
• Molar Refractivity: 64.3442 cm^3
• Polarizability: 23.270916 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 170°C
• Hydrophobicity(logP): 1.227

Product Information

• Purity: 95%