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

• ChemBase ID: 234057
• Molecular Formular: C9H10N2OS2
• Molecular Mass: 226.3185
• Monoisotopic Mass: 226.02345495
• SMILES: c12c(nc(n(c1=O)C)S)sc(c2C)C
• Canonical SMILES: Cc1sc2c(c1C)c(=O)n(c(n2)S)C
• InChI: InChI=1S/C9H10N2OS2/c1-4-5(2)14-7-6(4)8(12)11(3)9(13)10-7/h1-3H3,(H,10,13)
• InChIKey: GNCWNPBBEFFQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59898-59-8
• MDL Number: MFCD01204598
• PubChem SID: 164289967
• PubChem CID: 671758

CALCULATED PROPERTIES

• Acid pKa: 6.3580685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0392685
• LogD (pH = 7.4): 2.2645257
• Log P: 3.0897481
• Molar Refractivity: 61.9181 cm^3
• Polarizability: 22.155312 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288 - 290°C
• Hydrophobicity(logP): 2.089

Product Information

• Purity: 95%