5-[2-(methylsulfanyl)pyrimidin-4-yl]thiophene-2-sulfonyl chloride

• ChemBase ID: 88975
• Molecular Formular: C9H7ClN2O2S3
• Molecular Mass: 306.81208
• Monoisotopic Mass: 305.93581815
• SMILES: s1c(ccc1S(=O)(=O)Cl)c1ccnc(n1)SC
• Canonical SMILES: CSc1nccc(n1)c1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H7ClN2O2S3/c1-15-9-11-5-4-6(12-9)7-2-3-8(16-7)17(10,13)14/h2-5H,1H3
• InChIKey: NHYJWHQTVHUETC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(methylsulfanyl)pyrimidin-4-yl]thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-[2-(methylsulfanyl)pyrimidin-4-yl]thiophene-2-sulfonyl chloride
• Synonyms: 5-[2-(Methylthio)pyrimidin-4-yl]thiophene-2-sulphonyl chloride

Database IDs

• CAS Number: 175202-76-3
• MDL Number: MFCD00178756
• PubChem SID: 162075861
• PubChem CID: 2736995

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2792335
• LogD (pH = 7.4): 3.2792609
• Log P: 3.2792614
• Molar Refractivity: 70.4354 cm^3
• Polarizability: 29.197485 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive