{[bis(ethylsulfanyl)methyl]sulfanyl}ethane

• ChemBase ID: 301923
• Molecular Formular: C7H16S3
• Molecular Mass: 196.39694
• Monoisotopic Mass: 196.04141351
• SMILES: CCSC(SCC)SCC
• Canonical SMILES: CCSC(SCC)SCC
• InChI: InChI=1S/C7H16S3/c1-4-8-7(9-5-2)10-6-3/h7H,4-6H2,1-3H3
• InChIKey: HBBOGXAEKAVLGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[bis(ethylsulfanyl)methyl]sulfanyl}ethane
• IUPAC Traditional name: {[bis(ethylsulfanyl)methyl]sulfanyl}ethane
• Synonyms: Ethyl orthothioformate; Triethyl trithioorthoformate; Tris(ethylthio)methane; 三(乙硫基 )甲烷

Database IDs

• CAS Number: 6267-24-9
• EC Number: 228-439-5
• MDL Number: MFCD00015179
• Beilstein Number: 1737016

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.41028
• LogD (pH = 7.4): 4.41028
• Log P: 4.41028
• Molar Refractivity: 57.8249 cm^3
• Polarizability: 22.838856 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91-92°C/0.5mm
• Flash Point: >63°C(145°F)
• Density: 1.049
• Refractive Index: 1.5420

Safety Information

• TSCA Listed: 是
• GHS Hazard statements: H227

Product Information

• Purity: 98%

REFERENCES

• The lithio-derivatives of tris(alkylthio)methanes are readily formed and undergo conjugate addition to activated double bonds: Tetrahedron Lett., 1561 (1976).