4-chloro-5,6-dimethyl-2-[(methylsulfanyl)methyl]thieno[2,3-d]pyrimidine

• ChemBase ID: 234008
• Molecular Formular: C10H11ClN2S2
• Molecular Mass: 258.79074
• Monoisotopic Mass: 258.00521804
• SMILES: c12c(sc(c2C)C)nc(nc1Cl)CSC
• Canonical SMILES: CSCc1nc(Cl)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C10H11ClN2S2/c1-5-6(2)15-10-8(5)9(11)12-7(13-10)4-14-3/h4H2,1-3H3
• InChIKey: KXSAORHVOKMCEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5,6-dimethyl-2-[(methylsulfanyl)methyl]thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5,6-dimethyl-2-[(methylsulfanyl)methyl]thieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-5,6-dimethyl-2-[(methylthio)methyl]thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06660703
• PubChem SID: 164289918
• PubChem CID: 3868599

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3504467
• LogD (pH = 7.4): 4.350447
• Log P: 4.350447
• Molar Refractivity: 69.0832 cm^3
• Polarizability: 26.27892 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.273

Product Information

• Purity: 95%