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

• ChemBase ID: 234063
• Molecular Formular: C10H10N2OS2
• Molecular Mass: 238.3292
• Monoisotopic Mass: 238.02345495
• SMILES: c12c(nc(n(c1=O)C)S)sc1c2CCC1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1C)CCC3
• InChI: InChI=1S/C10H10N2OS2/c1-12-9(13)7-5-3-2-4-6(5)15-8(7)11-10(12)14/h2-4H2,1H3,(H,11,14)
• InChIKey: VUNKMNQMFCSUJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-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-methyl-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 2-mercapto-3-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD01447042
• PubChem SID: 164289973
• PubChem CID: 899318

CALCULATED PROPERTIES

• Acid pKa: 6.332717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0170262
• LogD (pH = 7.4): 2.2333226
• Log P: 3.070591
• Molar Refractivity: 64.6399 cm^3
• Polarizability: 23.271349 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.154

Product Information

• Purity: 95%