1,4,7-trithionane

• ChemBase ID: 125133
• Molecular Formular: C6H12S3
• Molecular Mass: 180.35448
• Monoisotopic Mass: 180.01011338
• SMILES: S1CCSCCSCC1
• Canonical SMILES: S1CCSCCSCC1
• InChI: InChI=1S/C6H12S3/c1-2-8-5-6-9-4-3-7-1/h1-6H2
• InChIKey: PQNPKQVPJAHPSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7-trithionane
• IUPAC Traditional name: 1,4,7-trithiacyclononane
• Synonyms: 1,4,7-Trithiacyclononane; Triethylene trisulfide; 9-ane-S3, [9]aneS₃; 1,4,7-Trithiacyclononane; 1,4,7-Trithiacyclononane; 1,4,7-三硫杂环壬烷; 1,4,7-三硫环壬烷

Database IDs

• CAS Number: 6573-11-1
• MDL Number: MFCD00010859
• Beilstein Number: 1616445
• PubChem SID: 24889880; 162219483; 24857942
• PubChem CID: 373835
• CHEBI ID: 37418
• Chemspider ID: 331656
• Wikipedia Title: 1,4,7-Trithiacyclononane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.5980511
• LogD (pH = 7.4): 1.5980511
• Log P: 1.5980511
• Molar Refractivity: 51.9873 cm^3
• Polarizability: 20.238623 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chlorocarbons, acetone; Insoluble in water
• Apperance: Colourless solid
• Melting Point: 78 - 81 °C; 78-81 °C(lit.); 80-84 °C
• Boiling Point: Decomp.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R36/37/38
• Safety Statements: 26-36; S26, S36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Toxic (T)
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C6H12S3

DETAILS

Sigma Aldrich - 300802

Packaging
500 mg in glass bottle