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

• ChemBase ID: 259886
• Molecular Formular: C8H8N2OS2
• Molecular Mass: 212.29192
• Monoisotopic Mass: 212.00780489
• SMILES: c12nc(n(c(=O)c1c(cs2)C)C)S
• Canonical SMILES: Cn1c(S)nc2c(c1=O)c(C)cs2
• InChI: InChI=1S/C8H8N2OS2/c1-4-3-13-6-5(4)7(11)10(2)8(12)9-6/h3H,1-2H3,(H,9,12)
• InChIKey: ZYSMOJFPRPGPRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3,5-dimethyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3,5-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 51486-14-7
• MDL Number: MFCD09042046
• PubChem SID: 164315796
• PubChem CID: 16768429

CALCULATED PROPERTIES

• Acid pKa: 6.2559385
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3820362
• LogD (pH = 7.4): 1.572892
• Log P: 2.4438872
• Molar Refractivity: 56.8618 cm^3
• Polarizability: 20.403261 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.03

Product Information

• Purity: 95%