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

• ChemBase ID: 53262
• Molecular Formular: C9H7ClN2S2
• Molecular Mass: 242.74828
• Monoisotopic Mass: 241.97391791
• SMILES: c1(nc(ns1)Cl)SCc1ccccc1
• Canonical SMILES: Clc1nsc(n1)SCc1ccccc1
• InChI: InChI=1S/C9H7ClN2S2/c10-8-11-9(14-12-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: YXAXEKHYAISKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36598-31-9
• MDL Number: MFCD02948844
• PubChem SID: 162058025
• PubChem CID: 46835775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.174757
• LogD (pH = 7.4): 4.174757
• Log P: 4.174757
• Molar Refractivity: 63.4723 cm^3
• Polarizability: 23.80203 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%