4-chloro-2-(methylsulfanyl)thieno[3,2-d]pyrimidine

• ChemBase ID: 294469
• Molecular Formular: C7H5ClN2S2
• Molecular Mass: 216.711
• Monoisotopic Mass: 215.95826785
• SMILES: CSc1nc(Cl)c2c(ccs2)n1
• Canonical SMILES: CSc1nc(Cl)c2c(n1)ccs2
• InChI: InChI=1S/C7H5ClN2S2/c1-11-7-9-4-2-3-12-5(4)6(8)10-7/h2-3H,1H3
• InChIKey: YKVAWSVTEWXJGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 176530-47-5
• MDL Number: MFCD01444000
• PubChem SID: 180680000
• PubChem CID: 1481007

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4428325
• LogD (pH = 7.4): 3.4428356
• Log P: 3.4428356
• Molar Refractivity: 54.2614 cm^3
• Polarizability: 21.603296 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%