(ethylsulfanyl)ethene

• ChemBase ID: 107404
• Molecular Formular: C4H8S
• Molecular Mass: 88.17132
• Monoisotopic Mass: 88.03467126
• SMILES: CCSC=C
• Canonical SMILES: CCSC=C
• InChI: InChI=1S/C4H8S/c1-3-5-4-2/h3H,1,4H2,2H3
• InChIKey: AFGACPRTZOCNIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (ethylsulfanyl)ethene
• IUPAC Traditional name: (ethylsulfanyl)ethene
• Synonyms: ETHYL VINYL SULFIDE; Ethyl vinyl sulfide; 乙基乙烯基硫醚

Database IDs

• CAS Number: 627-50-9
• MDL Number: MFCD00015180
• PubChem SID: 24868210; 162089103
• PubChem CID: 12320

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.593245
• LogD (pH = 7.4): 1.593245
• Log P: 1.593245
• Molar Refractivity: 27.6227 cm^3
• Polarizability: 10.948605 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91-92 °C(lit.)
• Flash Point: 21.2 °F; -6 °C
• Density: 0.869 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.478(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 96%
• Linear Formula: C2H5SCH=CH2

DETAILS

MP Biomedicals - 05203564

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 445916

Packaging
5 mL in glass bottle