2-bromo-4-(1,3-dithiolan-2-yl)-6-methoxyphenyl 2-chloropyridine-3-carboxylate

• ChemBase ID: 79005
• Molecular Formular: C16H13BrClNO3S2
• Molecular Mass: 446.76632
• Monoisotopic Mass: 444.92087496
• SMILES: O(c1c(cc(cc1Br)C1SCCS1)OC)C(=O)c1cccnc1Cl
• Canonical SMILES: COc1cc(cc(c1OC(=O)c1cccnc1Cl)Br)C1SCCS1
• InChI: InChI=1S/C16H13BrClNO3S2/c1-21-12-8-9(16-23-5-6-24-16)7-11(17)13(12)22-15(20)10-3-2-4-19-14(10)18/h2-4,7-8,16H,5-6H2,1H3
• InChIKey: OECBMMQAAKKDIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(1,3-dithiolan-2-yl)-6-methoxyphenyl 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: 2-bromo-4-(1,3-dithiolan-2-yl)-6-methoxyphenyl 2-chloropyridine-3-carboxylate
• Synonyms: 2-bromo-4-(1,3-dithiolan-2-yl)-6-methoxyphenyl 2-chloronicotinate

Database IDs

• MDL Number: MFCD00117436
• PubChem SID: 162043768
• PubChem CID: 2774560

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9185605
• LogD (pH = 7.4): 4.918561
• Log P: 4.918561
• Molar Refractivity: 103.5395 cm^3
• Polarizability: 39.86726 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true