4-(prop-2-en-1-yl)-1$l^{6},4-thiomorpholine-1,1-dione

• ChemBase ID: 87918
• Molecular Formular: C7H13NO2S
• Molecular Mass: 175.24862
• Monoisotopic Mass: 175.06669966
• SMILES: N1(CC=C)CCS(=O)(=O)CC1
• Canonical SMILES: C=CCN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C7H13NO2S/c1-2-3-8-4-6-11(9,10)7-5-8/h2H,1,3-7H2
• InChIKey: FBDCRTGBUXDMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-en-1-yl)-1$l^{6},4-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(prop-2-en-1-yl)-1$l^{6},4-thiomorpholine-1,1-dione
• Synonyms: 4-Allylthiomorpholine 1,1-dioxide 98%

Database IDs

• CAS Number: 79207-42-4
• MDL Number: MFCD00084864
• PubChem SID: 162074958
• PubChem CID: 2735276

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.41954753
• LogD (pH = 7.4): -0.4182406
• Log P: -0.41822392
• Molar Refractivity: 44.7526 cm^3
• Polarizability: 18.365984 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-98°C

Safety Information

• Storage Warning: Irritant