2-chloro-5-(4-chlorophenyl)-1,3,4-thiadiazole

• ChemBase ID: 248503
• Molecular Formular: C8H4Cl2N2S
• Molecular Mass: 231.10176
• Monoisotopic Mass: 229.9472245
• SMILES: s1c(nnc1Cl)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nnc(s1)Cl
• InChI: InChI=1S/C8H4Cl2N2S/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h1-4H
• InChIKey: UVTBFAQZJPMCIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(4-chlorophenyl)-1,3,4-thiadiazole
• IUPAC Traditional name: 2-chloro-5-(4-chlorophenyl)-1,3,4-thiadiazole
• Synonyms: 2-chloro-5-(4-chlorophenyl)-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD18344735
• PubChem SID: 164304413
• PubChem CID: 13318775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.291121
• LogD (pH = 7.4): 3.2911212
• Log P: 3.2911212
• Molar Refractivity: 66.3215 cm^3
• Polarizability: 21.453657 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.956

Product Information

• Purity: 95%