3-methyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 231659
• Molecular Formular: C7H6N2OS2
• Molecular Mass: 198.26534
• Monoisotopic Mass: 197.99215482
• SMILES: n1c(n(c(=O)c2c1scc2)C)S
• Canonical SMILES: Cn1c(S)nc2c(c1=O)ccs2
• InChI: InChI=1S/C7H6N2OS2/c1-9-6(10)4-2-3-12-5(4)8-7(9)11/h2-3H,1H3,(H,8,11)
• InChIKey: YZHNKLQNNXOOMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-methyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-Mercapto-3-methyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03978463
• PubChem SID: 164287569
• PubChem CID: 2431991

CALCULATED PROPERTIES

• Polarizability: 18.657156 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 6.118913
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8522056
• LogD (pH = 7.4): 1.0063668
• Log P: 1.9304659
• Molar Refractivity: 51.8206 cm^3

PROPERTIES

Physical Property

• Melting Point: 317 - 319°C
• Hydrophobicity(logP): 1.141

Product Information

• Purity: 95%