5-(chloromethyl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole

• ChemBase ID: 57522
• Molecular Formular: C5H7ClN2OS
• Molecular Mass: 178.63988
• Monoisotopic Mass: 177.99676153
• SMILES: o1nc(nc1CCl)CSC
• Canonical SMILES: CSCc1noc(n1)CCl
• InChI: InChI=1S/C5H7ClN2OS/c1-10-3-4-7-5(2-6)9-8-4/h2-3H2,1H3
• InChIKey: PIGMOPKKZYRENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• Synonyms: 5-(Chloromethyl)-3-[(methylthio)methyl]-1,2,4-oxadiazole; 5-(Chloromethyl)-3-[(methylthio)methyl]-1,2,4-oxadiazole

Database IDs

• CAS Number: 229343-09-3
• MDL Number: MFCD08691642
• PubChem SID: 162062285
• PubChem CID: 18376840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6425451
• LogD (pH = 7.4): 1.6425451
• Log P: 1.6425451
• Molar Refractivity: 42.9726 cm^3
• Polarizability: 15.966844 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C5H7ClN2OS

DETAILS

Sigma Aldrich - CBR00271

Other Notes
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Legal Information
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