1,4,8,11-tetrathiacyclotetradecane

• ChemBase ID: 149036
• Molecular Formular: C10H20S4
• Molecular Mass: 268.5258
• Monoisotopic Mass: 268.04478464
• SMILES: C1CSCCSCCCSCCSC1
• Canonical SMILES: C1CSCCSCCCSCCSC1
• InChI: InChI=1S/C10H20S4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h1-10H2
• InChIKey: WMVHWZHZRYGGOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,8,11-tetrathiacyclotetradecane
• IUPAC Traditional name: 1,4,8,11-tetrathiacyclotetradecane
• Synonyms: 14-Ane-S4; 1,4,8,11-Tetrathiacyclotetradecane; 四硫环十四烷; 1,4,8,11-四硫杂环十四烷

Database IDs

• CAS Number: 24194-61-4
• MDL Number: MFCD00010048
• PubChem SID: 24855070; 162243205
• PubChem CID: 300560

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8742843
• LogD (pH = 7.4): 2.8742843
• Log P: 2.8742843
• Molar Refractivity: 78.4312 cm^3
• Polarizability: 30.671368 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-121 °C(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

• Purity: 95%
• Empirical Formula (Hill Notation): C10H20S4

DETAILS

Sigma Aldrich - 250724

General description
Sulfur crown-ether analog.
Packaging
500 mg in glass bottle