5-methyl-2H-1,3,4-oxathiazol-2-one

• ChemBase ID: 246253
• Molecular Formular: C3H3NO2S
• Molecular Mass: 117.12642
• Monoisotopic Mass: 116.98844934
• SMILES: o1c(=O)snc1C
• Canonical SMILES: Cc1nsc(=O)o1
• InChI: InChI=1S/C3H3NO2S/c1-2-4-7-3(5)6-2/h1H3
• InChIKey: KKGFUGWQXUYMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2H-1,3,4-oxathiazol-2-one
• IUPAC Traditional name: 5-methyl-1,3,4-oxathiazol-2-one
• Synonyms: 5-methyl-2H-1,3,4-oxathiazol-2-one

Database IDs

• MDL Number: MFCD17015416
• PubChem SID: 164302163
• PubChem CID: 10313121

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.97989154
• LogD (pH = 7.4): 0.9798917
• Log P: 0.9798917
• Molar Refractivity: 25.7093 cm^3
• Polarizability: 10.255562 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.55

Product Information

• Purity: 95%