1,4,7,10,13,16-hexathiacyclooctadecane

• ChemBase ID: 134489
• Molecular Formular: C12H24S6
• Molecular Mass: 360.70896
• Monoisotopic Mass: 360.02022677
• SMILES: C1CSCCSCCSCCSCCSCCS1
• Canonical SMILES: S1CCSCCSCCSCCSCCSCC1
• InChI: InChI=1S/C12H24S6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2
• InChIKey: HELCSRZMDRYPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7,10,13,16-hexathiacyclooctadecane
• IUPAC Traditional name: 1,4,7,10,13,16-hexathiacyclooctadecane
• Synonyms: 18-Ane-S6; 1,4,7,10,13,16-Hexathiacyclooctadecane; 六硫环辛烷

Database IDs

• CAS Number: 296-41-3
• MDL Number: MFCD00010832
• Beilstein Number: 143957
• PubChem SID: 162228765; 24877656
• PubChem CID: 325971

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1961021
• LogD (pH = 7.4): 3.1961021
• Log P: 3.1961021
• Molar Refractivity: 103.9746 cm^3
• Polarizability: 40.477245 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94 °C(lit.); 92-96 °C

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: ≥97.0% (S)
• Empirical Formula (Hill Notation): C12H24S6

DETAILS

Sigma Aldrich - 52917

Other Notes
Crown-compound forming complexes with transition metal ions1,2

Sigma Aldrich - 281271

Packaging
250 mg in glass bottle