thiirane

• ChemBase ID: 129857
• Molecular Formular: C2H4S
• Molecular Mass: 60.11816
• Monoisotopic Mass: 60.00337113
• SMILES: C1CS1
• Canonical SMILES: S1CC1
• InChI: InChI=1S/C2H4S/c1-2-3-1/h1-2H2
• InChIKey: VOVUARRWDCVURC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiirane
• IUPAC Systematic name: Thiirane
• IUPAC Traditional name: thiirane
• Synonyms: 2,3-Dihydrothiirene; Ethylene sulfide; Thiacyclopropane; Thiirane; Dimethylene sulfide; Thiirane; Ethylene sulfide; 噻丙烷; 硫化伸乙基; 环硫乙烷

Database IDs

• CAS Number: 420-12-2
• EC Number: 206-993-9
• MDL Number: MFCD00005159
• Beilstein Number: 102379
• PubChem SID: 162224143; 24847837
• PubChem CID: 9865
• CHEBI ID: 30977
• Chemspider ID: 9481
• Gmelin ID: 1278
• KEGG ID: C19419
• MeSH Name: ethylene+sulfide
• Wikipedia Title: Thiirane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.53268373
• LogD (pH = 7.4): 0.53268373
• Log P: 0.53268373
• Molar Refractivity: 17.3291 cm^3
• Polarizability: 6.746207 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Pale, yellow liquid
• Melting Point: -109°C
• Boiling Point: 55.85°C (329K); 55-56 °C(lit.)
• Flash Point: 10 °C; 50 °F
• Density: 1.01 g cm^-3; 1.01 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.495(lit.)
• Vapor Pressure: 28.6 kPa (at 20 °C); 4.15 psi ( 20 °C)
• Std enthalpy of combustion: -2.0126 MJ mol^-1
• Std enthalpy of formation: 51-53 kJ mol^-1

Safety Information

• RTECS: KX3500000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/25-41; R11, R23/25, R41
• Safety Statements: 16-36/37/39-45; S16, S36/37/39, S45
• GHS Pictograms: GHS corrosion; GHS flame; GHS skull and crossbones; GHS02; GHS05; GHS06
• GHS Signal Word: DANGER; Danger
• NFPA704:
  

  4

  3

  2
• GHS Hazard statements: 225, 301, 318, 331; H225-H301 + H331-H318
• GHS Precautionary statements: 210, 261, 280, 301+310, 305+351+338, 311; P210-P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1992 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Contains: <1% n-butyl mercaptan as stabilizer
• Empirical Formula (Hill Notation): C2H4S

DETAILS

Sigma Aldrich - 128252

Packaging
25, 100 g in Sure/Seal™