1-[(1,2-13C2)ethene-1-sulfinyl](1,2-13C2)ethene

• ChemBase ID: 136426
• Molecular Formular: C4H6OS
• Molecular Mass: 106.12545935
• Monoisotopic Mass: 106.02735516
• SMILES: [13CH2]=[13CH]S(=O)[13CH]=[13CH2]
• Canonical SMILES: [13CH2]=[13CH]S(=O)[13CH]=[13CH2]
• InChI: InChI=1S/C4H6OS/c1-3-6(5)4-2/h3-4H,1-2H2/i1+1,2+1,3+1,4+1
• InChIKey: HQSMEHLVLOGBCK-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,2-^1^3C₂)ethene-1-sulfinyl](1,2-^1^3C₂)ethene
• IUPAC Traditional name: 1-[(1,2-^1^3C₂)ethenesulfinyl](1,2-^1^3C₂)ethene
• Synonyms: Divinyl sulfoxide-13C4

Database IDs

• CAS Number: 1313734-98-3
• MDL Number: MFCD19443635
• PubChem SID: 162230696
• PubChem CID: 71309802

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.056830097
• LogD (pH = 7.4): 0.056830097
• Log P: 0.056830097
• Molar Refractivity: 28.1298 cm^3
• Polarizability: 11.228544 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.120 g/mL at 20 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 106.09 by atom % calculation
• Linear Formula: 13CH2=13CHS(O)13CH=13CH2

DETAILS

Sigma Aldrich - 741566

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.