1,3,5-trithiane

• ChemBase ID: 125115
• Molecular Formular: C3H6S3
• Molecular Mass: 138.27474
• Monoisotopic Mass: 137.96316319
• SMILES: S1CSCSC1
• Canonical SMILES: S1CSCSC1
• InChI: InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2
• InChIKey: LORRLQMLLQLPSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trithiane
• IUPAC Traditional name: 1,3,5-trithiane
• Synonyms: Thioformaldehyde trimer; Trimethylentrisulfidr; Trimethylene trisulfidr; Trithioformaldehydr; 1,3,5-Trithiacyclohexanr; sym-Trithianr; Thioforr; s-Trithiane; 1,3,5-Trithiane; sym.-Trithiane; 1,3,5-Trithiane; 均-三噻烷; 甲硫醛(三聚体); 1,3,5-三噻烷

Database IDs

• CAS Number: 291-21-4
• EC Number: 206-029-7
• MDL Number: MFCD00006653
• Beilstein Number: 79834
• PubChem SID: 24900564; 162219465
• PubChem CID: 9264
• CHEBI ID: 39196
• Chemspider ID: 8907
• Wikipedia Title: 1,3,5-Trithiane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7809012
• LogD (pH = 7.4): 1.7809012
• Log P: 1.7809012
• Molar Refractivity: 36.3474 cm^3
• Polarizability: 14.731215 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Benzene; Slightly soluble in water
• Apperance: Colourless solid
• Melting Point: 215-220 °C; 215-220 °C (dec.)(lit.)
• Density: 1.6374 g/cm^3

Safety Information

• RTECS: YL8225000
• German water hazard class: 3
• Safety Statements: S22, S24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Toxic (T)
• NFPA704:
  

  1

  1

  0
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C3H6S3

DETAILS

Sigma Aldrich - T88404

Packaging
25, 100 g in poly bottle