4-(5-chloro-1,2,4-thiadiazol-3-yl)morpholine

• ChemBase ID: 53996
• Molecular Formular: C6H8ClN3OS
• Molecular Mass: 205.66522
• Monoisotopic Mass: 205.00766057
• SMILES: c1(N2CCOCC2)nsc(n1)Cl
• Canonical SMILES: Clc1snc(n1)N1CCOCC1
• InChI: InChI=1S/C6H8ClN3OS/c7-5-8-6(9-12-5)10-1-3-11-4-2-10/h1-4H2
• InChIKey: VUKCIZRKDVPTOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-1,2,4-thiadiazol-3-yl)morpholine
• IUPAC Traditional name: 4-(5-chloro-1,2,4-thiadiazol-3-yl)morpholine
• Synonyms: 4-(5-Chloro-[1,2,4]thiadiazol-3-yl)-morpholine

Database IDs

• MDL Number: MFCD12131114
• PubChem SID: 162058759
• PubChem CID: 56832319

CALCULATED PROPERTIES

• Polarizability: 17.89596 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8153778
• LogD (pH = 7.4): 1.8153882
• Log P: 1.8153883
• Molar Refractivity: 49.5547 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%