4-(prop-2-yn-1-yl)-1λ6,4-thiomorpholine-1,1-dione

• ChemBase ID: 81389
• Molecular Formular: C7H11NO2S
• Molecular Mass: 173.23274
• Monoisotopic Mass: 173.0510496
• SMILES: S1(=O)(=O)CCN(CC1)CC#C
• Canonical SMILES: C#CCN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C7H11NO2S/c1-2-3-8-4-6-11(9,10)7-5-8/h1H,3-7H2
• InChIKey: CZBZIZOYSYHBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-yn-1-yl)-1λ^6,4-thiomorpholine-1,1-dione; 4-(prop-2-yn-1-yl)-1$l^{6},4-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(prop-2-yn-1-yl)-1λ^6,4-thiomorpholine-1,1-dione; 4-(prop-2-yn-1-yl)-1$l^{6},4-thiomorpholine-1,1-dione
• Synonyms: 4-(Prop-2-ynyl)thiomorpholine 1,1-dioxide; 4-(Prop-2-yn-1-yl)thiomorpholine 1,1-dioxide

Database IDs

• CAS Number: 10442-03-2
• MDL Number: MFCD00085157
• PubChem SID: 162068508
• PubChem CID: 2777265

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.92183715
• LogD (pH = 7.4): -0.9213963
• Log P: -0.9213907
• Molar Refractivity: 43.1701 cm^3
• Polarizability: 17.525475 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%