5-chloro-3-(thiophen-2-yl)-1,2,4-thiadiazole

• ChemBase ID: 53999
• Molecular Formular: C6H3ClN2S2
• Molecular Mass: 202.68442
• Monoisotopic Mass: 201.94261779
• SMILES: c1(cccs1)c1nc(sn1)Cl
• Canonical SMILES: Clc1snc(n1)c1cccs1
• InChI: InChI=1S/C6H3ClN2S2/c7-6-8-5(9-11-6)4-2-1-3-10-4/h1-3H
• InChIKey: MRMAZVGSIMWZOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-(thiophen-2-yl)-1,2,4-thiadiazole
• IUPAC Traditional name: 5-chloro-3-(thiophen-2-yl)-1,2,4-thiadiazole
• Synonyms: 5-Chloro-3-thiophen-2-yl-[1,2,4]thiadiazole; 5-Chloro-3-(thien-2-yl)-1,2,4-thiadiazole

Database IDs

• MDL Number: MFCD01765395
• PubChem SID: 162058762
• PubChem CID: 2735823

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0945082
• LogD (pH = 7.4): 3.0945082
• Log P: 3.0945082
• Molar Refractivity: 58.4066 cm^3
• Polarizability: 18.296883 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C/2mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%