3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)cyclohexene

C14H13F13S — CID 102321233

IUPAC3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)cyclohexene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSC1C=CCCC1
InChIInChI=1S/C14H13F13S/c15-9(16,6-7-28-8-4-2-1-3-5-8)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2,4,8H,1,3,5-7H2
InChIKeyDVBOZHVWTXTTKB-UHFFFAOYSA-N
MW460.30 g/mol
LogP6.96
Rot. Bonds8

About 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)cyclohexene

3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)cyclohexene (PubChem CID 102321233) has the molecular formula C14H13F13S and a molecular weight of 460.30 g/mol. Its IUPAC name is 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)cyclohexene.

Molecular Properties

Compound Name3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)cyclohexene
PubChem CID102321233
Molecular FormulaC14H13F13S
Molecular Weight460.30 g/mol
Exact Mass460.05
IUPAC Name3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)cyclohexene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSC1C=CCCC1
InChIInChI=1S/C14H13F13S/c15-9(16,6-7-28-8-4-2-1-3-5-8)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2,4,8H,1,3,5-7H2
InChIKeyDVBOZHVWTXTTKB-UHFFFAOYSA-N
XLogP6.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.30
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

6-Fluoro-6-(trifluoromethyl)-2,5-dihydrothiopyran
CID 85973980
(E)-1-ethylsulfanyl-5,5,6,6,7,7,7-heptafluorohept-3-ene
CID 134896906
4,4,5,5,6,6,6-Heptafluoro-1-propylsulfanylhex-2-ene
CID 91802529
10-Deca-1,9-dien-5-ylsulfanyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane
CID 122593493
1-Ethylsulfanyl-4,4,5,5,6,6,7,7,7-nonafluorohept-2-ene
CID 139974725
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enylsulfanyl)undec-2-ene
CID 140335453
(3R)-3-fluoro-5-[(5E)-5-fluorohepta-1,5-dien-2-yl]sulfanylcyclohexene
CID 156124378
3-Fluoro-6-(5-fluorocyclohexen-1-yl)sulfanylcyclohexene
CID 167148366
(E)-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene
CID 173027045
Cyclohexene, 3-[[2,2,2-trifluoro-1-(trifluoromethyl)ethyl]thio]-
CID 12430277
(E)-5-[[2,2,2-trifluoro-1-(trifluoromethyl)ethyl]thio]oct-3-ene
CID 12430278
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecylsulfanyl)cyclohexene
CID 17758859

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)cyclohexene?
The IUPAC name of 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)cyclohexene (CID 102321233) is 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)cyclohexene.
What is the SMILES notation for 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)cyclohexene?
The canonical SMILES for 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)cyclohexene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSC1C=CCCC1.
What is the InChIKey of 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)cyclohexene?
The InChIKey is DVBOZHVWTXTTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F13S/c15-9(16,6-7-28-8-4-2-1-3-5-8)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2,4,8H,1,3,5-7H2.
What are the key properties of 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)cyclohexene?
3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)cyclohexene has a molecular weight of 460.30 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)cyclohexene is sourced from PubChem (CID 102321233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).