4-(N-2,6-dichloropyridine-4-methylsulfanylcarbothioyl)thiomorpholine

• ChemBase ID: 84377
• Molecular Formular: C11H12Cl2N2S3
• Molecular Mass: 339.32738
• Monoisotopic Mass: 337.95396675
• SMILES: n1c(cc(cc1Cl)CSC(=S)N1CCSCC1)Cl
• Canonical SMILES: S=C(N1CCSCC1)SCc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C11H12Cl2N2S3/c12-9-5-8(6-10(13)14-9)7-18-11(16)15-1-3-17-4-2-15/h5-6H,1-4,7H2
• InChIKey: XSIRPWZUKQIGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(N-2,6-dichloropyridine-4-methylsulfanylcarbothioyl)thiomorpholine
• IUPAC Traditional name: 4-(N-2,6-dichloropyridine-4-methylsulfanylcarbothioyl)thiomorpholine
• Synonyms: (2,6-dichloro-4-pyridyl)methyl thiomorpholine-4-carbodithioate

Database IDs

• MDL Number: MFCD00125132
• PubChem SID: 162071493
• PubChem CID: 2781991

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.093479
• LogD (pH = 7.4): 4.093479
• Log P: 4.093479
• Molar Refractivity: 89.7667 cm^3
• Polarizability: 34.350983 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true