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

• ChemBase ID: 74689
• Molecular Formular: C9H7ClN2O2S3
• Molecular Mass: 306.81208
• Monoisotopic Mass: 305.93581815
• SMILES: s1cc(c2ccnc(n2)SC)cc1S(=O)(=O)Cl
• Canonical SMILES: CSc1nccc(n1)c1csc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H7ClN2O2S3/c1-15-9-11-3-2-7(12-9)6-4-8(16-5-6)17(10,13)14/h2-5H,1H3
• InChIKey: HAKBDXYKYHVSDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07369007
• PubChem SID: 162039608
• PubChem CID: 2769694

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2824142
• LogD (pH = 7.4): 3.2825534
• Log P: 3.2825553
• Molar Refractivity: 70.6513 cm^3
• Polarizability: 29.188595 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true