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

• ChemBase ID: 232964
• Molecular Formular: C12H14N2OS2
• Molecular Mass: 266.38236
• Monoisotopic Mass: 266.05475508
• SMILES: n1(c(nc2c(c1=O)ccs2)S)C1CCCCC1
• Canonical SMILES: Sc1nc2sccc2c(=O)n1C1CCCCC1
• InChI: InChI=1S/C12H14N2OS2/c15-11-9-6-7-17-10(9)13-12(16)14(11)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,13,16)
• InChIKey: XZBSKLFOGUPGDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04632142
• PubChem SID: 164288874
• PubChem CID: 2412501

CALCULATED PROPERTIES

• Acid pKa: 6.345789
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.682622
• LogD (pH = 7.4): 2.9016867
• Log P: 3.7297366
• Molar Refractivity: 72.8348 cm^3
• Polarizability: 27.093363 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.172

Product Information

• Purity: 95%