1,2-diethyl (4S)-4-chloro-5-[(4-chlorophenyl)sulfanyl]-1,2-diazinane-1,2-dicarboxylate

• ChemBase ID: 82828
• Molecular Formular: C16H20Cl2N2O4S
• Molecular Mass: 407.312
• Monoisotopic Mass: 406.05208349
• SMILES: N1(N(C[C@@H](C(C1)Sc1ccc(cc1)Cl)Cl)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CC(Sc2ccc(cc2)Cl)[C@H](CN1C(=O)OCC)Cl
• InChI: InChI=1S/C16H20Cl2N2O4S/c1-3-23-15(21)19-9-13(18)14(10-20(19)16(22)24-4-2)25-12-7-5-11(17)6-8-12/h5-8,13-14H,3-4,9-10H2,1-2H3/t13-,14?/m0/s1
• InChIKey: LJASJZAFDBYIAN-LSLKUGRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diethyl (4S)-4-chloro-5-[(4-chlorophenyl)sulfanyl]-1,2-diazinane-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-diethyl (4S)-4-chloro-5-[(4-chlorophenyl)sulfanyl]-1,2-diazinane-1,2-dicarboxylate
• Synonyms: diethyl 4-chloro-5-[(4-chlorophenyl)thio]hexahydropyridazine-1,2-dicarboxylate

Database IDs

• MDL Number: MFCD00179465
• PubChem SID: 162069947
• PubChem CID: 2779158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.026434
• LogD (pH = 7.4): 4.026434
• Log P: 4.026434
• Molar Refractivity: 98.4676 cm^3
• Polarizability: 38.696205 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true