6-ethylthieno[2,3-d]pyrimidine-4-thiol

• ChemBase ID: 230373
• Molecular Formular: C8H8N2S2
• Molecular Mass: 196.29252
• Monoisotopic Mass: 196.01289027
• SMILES: c12c(sc(c1)CC)ncnc2S
• Canonical SMILES: CCc1sc2c(c1)c(S)ncn2
• InChI: InChI=1S/C8H8N2S2/c1-2-5-3-6-7(11)9-4-10-8(6)12-5/h3-4H,2H2,1H3,(H,9,10,11)
• InChIKey: CCIKQTPISUSOEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethylthieno[2,3-d]pyrimidine-4-thiol
• IUPAC Traditional name: 6-ethylthieno[2,3-d]pyrimidine-4-thiol
• Synonyms: 6-Ethyl-thieno[2,3-d]pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD03236528
• PubChem SID: 164286283
• PubChem CID: 745975

CALCULATED PROPERTIES

• Acid pKa: 7.6598287
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0684328
• LogD (pH = 7.4): 2.8899095
• Log P: 3.0713165
• Molar Refractivity: 53.9186 cm^3
• Polarizability: 20.717255 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.924

Product Information

• Purity: 95%