3,6-dimethyl-2-sulfanyl-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 115220
• Molecular Formular: C8H10N2OS2
• Molecular Mass: 214.3078
• Monoisotopic Mass: 214.02345495
• SMILES: c12c(=O)n(c(nc1CC(S2)C)S)C
• Canonical SMILES: CC1Cc2c(S1)c(=O)n(c(n2)S)C
• InChI: InChI=1S/C8H10N2OS2/c1-4-3-5-6(13-4)7(11)10(2)8(12)9-5/h4H,3H2,1-2H3,(H,9,12)
• InChIKey: VCOFTNRBTUMBMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-2-sulfanyl-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3,6-dimethyl-2-sulfanyl-6H,7H-thieno[3,2-d]pyrimidin-4-one
• Synonyms: 2-mercapto-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD11986411
• PubChem SID: 162099996
• PubChem CID: 44116696

CALCULATED PROPERTIES

• Acid pKa: 6.646991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2702373
• LogD (pH = 7.4): 0.62270284
• Log P: 1.2979214
• Molar Refractivity: 58.7442 cm^3
• Polarizability: 21.893288 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.24

Product Information

• Purity: 95%