2-[(4,5-dichloro-2-nitrophenyl)sulfanyl]-5-methyl-1,3,4-thiadiazole

• ChemBase ID: 78780
• Molecular Formular: C9H5Cl2N3O2S2
• Molecular Mass: 322.1909
• Monoisotopic Mass: 320.92002378
• SMILES: [N+](=O)(c1c(cc(c(c1)Cl)Cl)Sc1nnc(s1)C)[O-]
• Canonical SMILES: Cc1nnc(s1)Sc1cc(Cl)c(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H5Cl2N3O2S2/c1-4-12-13-9(17-4)18-8-3-6(11)5(10)2-7(8)14(15)16/h2-3H,1H3
• InChIKey: JHODFDTVDLDPKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,5-dichloro-2-nitrophenyl)sulfanyl]-5-methyl-1,3,4-thiadiazole
• IUPAC Traditional name: 2-[(4,5-dichloro-2-nitrophenyl)sulfanyl]-5-methyl-1,3,4-thiadiazole
• Synonyms: 2-[(4,5-dichloro-2-nitrophenyl)thio]-5-methyl-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD00274802
• PubChem SID: 162043543
• PubChem CID: 2774265

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.892428
• LogD (pH = 7.4): 3.8924296
• Log P: 3.8924296
• Molar Refractivity: 74.9216 cm^3
• Polarizability: 27.57743 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true