1,4,7,10-tetrathiacyclododecane

• ChemBase ID: 153064
• Molecular Formular: C8H16S4
• Molecular Mass: 240.47264
• Monoisotopic Mass: 240.01348451
• SMILES: C1CSCCSCCSCCS1
• Canonical SMILES: S1CCSCCSCCSCC1
• InChI: InChI=1S/C8H16S4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2
• InChIKey: MULBAFLKPUVJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7,10-tetrathiacyclododecane
• IUPAC Traditional name: 1,4,7,10-tetrathiacyclododecane
• Synonyms: NSC 295589; Tetrathia-12-crown-4; 12-Ane-S4; 1,4,7,10-Tetrathiacyclododecane; 四硫环十二烷; 1,4,7,10-四硫环十二烷

Database IDs

• CAS Number: 25423-56-7
• MDL Number: MFCD00010829
• PubChem SID: 24856856; 162247204
• PubChem CID: 141206

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.130735
• LogD (pH = 7.4): 2.130735
• Log P: 2.130735
• Molar Refractivity: 69.3164 cm^3
• Polarizability: 26.984829 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226-228 °C(lit.)
• Boiling Point: 160-162 °C/0.5 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• 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

• Empirical Formula (Hill Notation): C8H16S4

DETAILS

Sigma Aldrich - 281360

Packaging
250 mg in glass bottle
Application
Reactant involved in:
• Studies of carbon-sulfur activation1
• Complexation of thiacrown ethers2,3,4,5