7-(chloromethyl)-2-(methylsulfanyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 308090
• Molecular Formular: C7H6ClN3OS2
• Molecular Mass: 247.72504
• Monoisotopic Mass: 246.96408151
• SMILES: n12c(sc(n1)SC)nc(cc2=O)CCl
• Canonical SMILES: CSc1nn2c(s1)nc(cc2=O)CCl
• InChI: InChI=1S/C7H6ClN3OS2/c1-13-7-10-11-5(12)2-4(3-8)9-6(11)14-7/h2H,3H2,1H3
• InChIKey: LWAQHHBMLMGDKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(chloromethyl)-2-(methylsulfanyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 7-(chloromethyl)-2-(methylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 7-(chloromethyl)-2-(methylthio)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

Database IDs

• CAS Number: 87572-21-2
• MDL Number: MFCD11053912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6556108
• LogD (pH = 7.4): 2.6556108
• Log P: 2.6556108
• Molar Refractivity: 60.876 cm^3
• Polarizability: 22.720675 Å^3
• Polar Surface Area: 45.03 Å^2