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

• ChemBase ID: 234074
• Molecular Formular: C10H12N2OS2
• Molecular Mass: 240.34508
• Monoisotopic Mass: 240.03910501
• SMILES: c12c(c(=O)n(c(n1)S)CC)cc(s2)CC
• Canonical SMILES: CCc1sc2c(c1)c(=O)n(c(n2)S)CC
• InChI: InChI=1S/C10H12N2OS2/c1-3-6-5-7-8(15-6)11-10(14)12(4-2)9(7)13/h5H,3-4H2,1-2H3,(H,11,14)
• InChIKey: WHEDSZGVVOMYDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-diethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3,6-diethyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3,6-diethyl-2-mercaptothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD05267650
• PubChem SID: 164289984
• PubChem CID: 2097916

CALCULATED PROPERTIES

• Acid pKa: 6.3448853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3272917
• LogD (pH = 7.4): 2.5472178
• Log P: 3.3777034
• Molar Refractivity: 66.1495 cm^3
• Polarizability: 24.066778 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.698

Product Information

• Purity: 95%