1,5,9,13-tetrathiacyclohexadecane

• ChemBase ID: 146401
• Molecular Formular: C12H24S4
• Molecular Mass: 296.57896
• Monoisotopic Mass: 296.07608477
• SMILES: C1CSCCCSCCCSCCCSC1
• Canonical SMILES: C1CCSCCCSCCCSCCCS1
• InChI: InChI=1S/C12H24S4/c1-5-13-7-2-9-15-11-4-12-16-10-3-8-14-6-1/h1-12H2
• InChIKey: LIVCAIOLNUODDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5,9,13-tetrathiacyclohexadecane
• IUPAC Traditional name: 1,5,9,13-tetrathiacyclohexadecane
• Synonyms: 16-Ane-S4; 1,5,9,13-Tetrathiacyclohexadecane; 四硫环十六烷; 1,5,9,13-四硫杂环十六烷

Database IDs

• CAS Number: 295-91-0
• MDL Number: MFCD00010830
• PubChem SID: 162240598; 24856854
• PubChem CID: 326052

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6178334
• LogD (pH = 7.4): 3.6178334
• Log P: 3.6178334
• Molar Refractivity: 87.546 cm^3
• Polarizability: 34.359196 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-58 °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: 97%
• Empirical Formula (Hill Notation): C12H24S4

DETAILS

Sigma Aldrich - 281298

Packaging
100 mg in glass bottle