thietane

• ChemBase ID: 129855
• Molecular Formular: C3H6S
• Molecular Mass: 74.14474
• Monoisotopic Mass: 74.01902119
• SMILES: C1CSC1
• Canonical SMILES: C1CCS1
• InChI: InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2
• InChIKey: XSROQCDVUIHRSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thietane
• IUPAC Traditional name: thietane
• Synonyms: Thietane; Trimethylene sulfide; Thiacyclobutane; Trimethylene sulfide; Thietane; 三甲烯化硫; 硫化环丙烷

Database IDs

• CAS Number: 287-27-4
• EC Number: 206-015-0
• MDL Number: MFCD00042751
• Beilstein Number: 102383
• PubChem SID: 162224141; 24889667
• PubChem CID: 9251
• Chemspider ID: 8895
• Wikipedia Title: Thietane

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.90445834
• LogD (pH = 7.4): 0.90445834
• Log P: 0.90445834
• Molar Refractivity: 21.8865 cm^3
• Polarizability: 8.589799 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Boiling Point: 94 - 95°C; 94-94.5 °C(lit.)
• Flash Point: -11(9) °C; -20 °C; -4 °F
• Density: 1.028 g cm^-3; 1.028 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.510; n20/D 1.510(lit.)
• Odor: Sulfurous

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-22; R11, R22
• Safety Statements: 16; S16
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: DANGER; Danger
• NFPA704:
  

  4

  2

  1
• GHS Hazard statements: 225, 302; H225-H302
• GHS Precautionary statements: 210; 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: ≥96.0% (GC); 97%
• Empirical Formula (Hill Notation): C3H6S

DETAILS

Sigma Aldrich - 92458

Packaging
10 mL in glass bottle