3-ethylsulfanyl-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pent-2-ene

C9H6F12S — CID 23262448

IUPAC3-ethylsulfanyl-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pent-2-ene
SMILESCCSC(=C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F12S/c1-2-22-3(4(6(10,11)12)7(13,14)15)5(8(16,17)18)9(19,20)21/h4H,2H2,1H3
InChIKeyLTLSKUSTRVGVOH-UHFFFAOYSA-N
MW374.19 g/mol
LogP5.86
Rot. Bonds3

About 3-ethylsulfanyl-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pent-2-ene

3-ethylsulfanyl-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pent-2-ene (PubChem CID 23262448) has the molecular formula C9H6F12S and a molecular weight of 374.19 g/mol. Its IUPAC name is 3-ethylsulfanyl-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pent-2-ene.

Molecular Properties

Compound Name3-ethylsulfanyl-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pent-2-ene
PubChem CID23262448
Molecular FormulaC9H6F12S
Molecular Weight374.19 g/mol
Exact Mass374.00
IUPAC Name3-ethylsulfanyl-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pent-2-ene
SMILESCCSC(=C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F12S/c1-2-22-3(4(6(10,11)12)7(13,14)15)5(8(16,17)18)9(19,20)21/h4H,2H2,1H3
InChIKeyLTLSKUSTRVGVOH-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.19
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pent-2-ene?
The IUPAC name of 3-ethylsulfanyl-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pent-2-ene (CID 23262448) is 3-ethylsulfanyl-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pent-2-ene.
What is the SMILES notation for 3-ethylsulfanyl-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pent-2-ene?
The canonical SMILES for 3-ethylsulfanyl-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pent-2-ene is CCSC(=C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-ethylsulfanyl-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pent-2-ene?
The InChIKey is LTLSKUSTRVGVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F12S/c1-2-22-3(4(6(10,11)12)7(13,14)15)5(8(16,17)18)9(19,20)21/h4H,2H2,1H3.
What are the key properties of 3-ethylsulfanyl-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pent-2-ene?
3-ethylsulfanyl-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pent-2-ene has a molecular weight of 374.19 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pent-2-ene is sourced from PubChem (CID 23262448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).