3,6,9,14-tetrathiabicyclo[9.2.1]tetradeca-1(13),11-diene

• ChemBase ID: 151409
• Molecular Formular: C10H14S4
• Molecular Mass: 262.47816
• Monoisotopic Mass: 261.99783445
• SMILES: c1cc2sc1CSCCSCCSC2
• Canonical SMILES: S1CCSCc2ccc(CSCC1)s2
• InChI: InChI=1S/C10H14S4/c1-2-10-8-13-6-4-11-3-5-12-7-9(1)14-10/h1-2H,3-8H2
• InChIKey: GFFSEQUFOHFBGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,14-tetrathiabicyclo[9.2.1]tetradeca-1(13),11-diene
• IUPAC Traditional name: 3,6,9,14-tetrathiabicyclo[9.2.1]tetradeca-1(13),11-diene
• Synonyms: 3,6,9,14-Tetrathiabicyclo[9.2.1]tetradeca-11,13-diene; 3,6,9,14-四硫杂双环[9.2.1]四十-11,13-二烯

Database IDs

• CAS Number: 60147-18-4
• MDL Number: MFCD00134190
• PubChem SID: 24862220; 162245563
• PubChem CID: 373749

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6024122
• LogD (pH = 7.4): 3.6024122
• Log P: 3.6024122
• Molar Refractivity: 73.7975 cm^3
• Polarizability: 28.482721 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127 °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: 98%
• Empirical Formula (Hill Notation): C10H14S4

DETAILS

Sigma Aldrich - 361402

Packaging
500 mg in glass bottle