5,6-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 233405
• Molecular Formular: C8H8N2OS2
• Molecular Mass: 212.29192
• Monoisotopic Mass: 212.00780489
• SMILES: c12c(c(=O)[nH]c(n1)S)c(c(s2)C)C
• Canonical SMILES: Sc1nc2sc(c(c2c(=O)[nH]1)C)C
• InChI: InChI=1S/C8H8N2OS2/c1-3-4(2)13-7-5(3)6(11)9-8(12)10-7/h1-2H3,(H2,9,10,11,12)
• InChIKey: WPZYPEIFPBHUDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5,6-dimethyl-2-sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• CAS Number: 38201-64-8
• MDL Number: MFCD00457470
• PubChem SID: 164289315
• PubChem CID: 760040

CALCULATED PROPERTIES

• Acid pKa: 6.3184814
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.810906
• LogD (pH = 7.4): 2.0225656
• Log P: 2.866072
• Molar Refractivity: 57.0214 cm^3
• Polarizability: 20.326956 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 328 - 330°C
• Hydrophobicity(logP): 2.012

Product Information

• Purity: 95%