(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methylsulfanyloct-1-ene

C9H5F13S — CID 134933377

IUPAC(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methylsulfanyloct-1-ene
SMILESCS/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F13S/c1-23-3-2-4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2-3H,1H3/b3-2+
InChIKeyWFYHLHOHVPCFCC-NSCUHMNNSA-N
MW392.18 g/mol
LogP5.60
Rot. Bonds6

About (E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methylsulfanyloct-1-ene

(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methylsulfanyloct-1-ene (PubChem CID 134933377) has the molecular formula C9H5F13S and a molecular weight of 392.18 g/mol. Its IUPAC name is (E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methylsulfanyloct-1-ene.

Molecular Properties

Compound Name(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methylsulfanyloct-1-ene
PubChem CID134933377
Molecular FormulaC9H5F13S
Molecular Weight392.18 g/mol
Exact Mass391.99
IUPAC Name(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methylsulfanyloct-1-ene
SMILESCS/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F13S/c1-23-3-2-4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2-3H,1H3/b3-2+
InChIKeyWFYHLHOHVPCFCC-NSCUHMNNSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.18
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methylsulfanyldec-1-ene
CID 134932392
Bis(2,3,3,4,4,5,5,6,6,7,7-undecafluorohept-1-en-1-yl)-sulfane
CID 155490803
(Z)-1-(trifluoromethylsulfanyl)dec-1-ene
CID 166440967
(E)-1-(trifluoromethylsulfanyl)oct-1-ene
CID 166441190
(E)-1-(trifluoromethylsulfanyl)dodec-1-ene
CID 166441191
6,6,7,7,7-Pentafluoro-1-(6,6,7,7,7-pentafluorohept-1-enylsulfanyl)hept-1-ene
CID 57287545
(E)-1-(trifluoromethylsulfanyl)hept-1-ene
CID 132561267
(E)-1-(trifluoromethylsulfanyl)dec-1-ene
CID 177540222

Frequently Asked Questions

What is the IUPAC name of (E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methylsulfanyloct-1-ene?
The IUPAC name of (E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methylsulfanyloct-1-ene (CID 134933377) is (E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methylsulfanyloct-1-ene.
What is the SMILES notation for (E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methylsulfanyloct-1-ene?
The canonical SMILES for (E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methylsulfanyloct-1-ene is CS/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methylsulfanyloct-1-ene?
The InChIKey is WFYHLHOHVPCFCC-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H5F13S/c1-23-3-2-4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2-3H,1H3/b3-2+.
What are the key properties of (E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methylsulfanyloct-1-ene?
(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methylsulfanyloct-1-ene has a molecular weight of 392.18 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methylsulfanyloct-1-ene is sourced from PubChem (CID 134933377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).