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

• ChemBase ID: 50823
• Molecular Formular: C7H5ClN2S2
• Molecular Mass: 216.711
• Monoisotopic Mass: 215.95826785
• SMILES: n1c2c(c(nc1SC)Cl)ccs2
• Canonical SMILES: CSc1nc(Cl)c2c(n1)scc2
• InChI: InChI=1S/C7H5ClN2S2/c1-11-7-9-5(8)4-2-3-12-6(4)10-7/h2-3H,1H3
• InChIKey: MPSIJWLMMVUKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 598298-10-3
• MDL Number: MFCD12407812
• PubChem SID: 162055586
• PubChem CID: 21988351

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.424447
• LogD (pH = 7.4): 3.4244473
• Log P: 3.4244473
• Molar Refractivity: 54.586 cm^3
• Polarizability: 20.95396 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%