3-(prop-2-en-1-yloxy)-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 87115
• Molecular Formular: C7H12O3S
• Molecular Mass: 176.23338
• Monoisotopic Mass: 176.05071524
• SMILES: S1(=O)(=O)CC(OCC=C)CC1
• Canonical SMILES: C=CCOC1CCS(=O)(=O)C1
• InChI: InChI=1S/C7H12O3S/c1-2-4-10-7-3-5-11(8,9)6-7/h2,7H,1,3-6H2
• InChIKey: CPYGYTPZLDSIKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yloxy)-1$l^{6}-thiolane-1,1-dione
• IUPAC Traditional name: 3-(prop-2-en-1-yloxy)-1$l^{6}-thiolane-1,1-dione
• Synonyms: 3-(Allyloxy)tetrahydrothiophene 1,1-dioxide

Database IDs

• MDL Number: MFCD00087476
• PubChem SID: 162074231
• PubChem CID: 2801708

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.36411712
• LogD (pH = 7.4): -0.36411712
• Log P: -0.36411712
• Molar Refractivity: 42.7262 cm^3
• Polarizability: 17.563398 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant