3-(1-tert-butylsulfanyl-1,2,2,2-tetrafluoroethyl)-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene

C13H9F17S — CID 134932079

IUPAC3-(1-tert-butylsulfanyl-1,2,2,2-tetrafluoroethyl)-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene
SMILESCC(C)(C)SC(F)(C(=C(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H9F17S/c1-6(2,3)31-8(15,13(28,29)30)4(5(9(16,17)18)10(19,20)21)7(14,11(22,23)24)12(25,26)27/h1-3H3
InChIKeyZYDOVEPETNLZCC-UHFFFAOYSA-N
MW520.25 g/mol
LogP8.00
Rot. Bonds3

About 3-(1-tert-butylsulfanyl-1,2,2,2-tetrafluoroethyl)-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene

3-(1-tert-butylsulfanyl-1,2,2,2-tetrafluoroethyl)-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene (PubChem CID 134932079) has the molecular formula C13H9F17S and a molecular weight of 520.25 g/mol. Its IUPAC name is 3-(1-tert-butylsulfanyl-1,2,2,2-tetrafluoroethyl)-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene.

Molecular Properties

Compound Name3-(1-tert-butylsulfanyl-1,2,2,2-tetrafluoroethyl)-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene
PubChem CID134932079
Molecular FormulaC13H9F17S
Molecular Weight520.25 g/mol
Exact Mass520.02
IUPAC Name3-(1-tert-butylsulfanyl-1,2,2,2-tetrafluoroethyl)-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene
SMILESCC(C)(C)SC(F)(C(=C(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H9F17S/c1-6(2,3)31-8(15,13(28,29)30)4(5(9(16,17)18)10(19,20)21)7(14,11(22,23)24)12(25,26)27/h1-3H3
InChIKeyZYDOVEPETNLZCC-UHFFFAOYSA-N
XLogP8.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.25
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butylsulfanyl-1,2,2,2-tetrafluoroethyl)-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene?
The IUPAC name of 3-(1-tert-butylsulfanyl-1,2,2,2-tetrafluoroethyl)-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene (CID 134932079) is 3-(1-tert-butylsulfanyl-1,2,2,2-tetrafluoroethyl)-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene.
What is the SMILES notation for 3-(1-tert-butylsulfanyl-1,2,2,2-tetrafluoroethyl)-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene?
The canonical SMILES for 3-(1-tert-butylsulfanyl-1,2,2,2-tetrafluoroethyl)-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene is CC(C)(C)SC(F)(C(=C(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(1-tert-butylsulfanyl-1,2,2,2-tetrafluoroethyl)-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene?
The InChIKey is ZYDOVEPETNLZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F17S/c1-6(2,3)31-8(15,13(28,29)30)4(5(9(16,17)18)10(19,20)21)7(14,11(22,23)24)12(25,26)27/h1-3H3.
What are the key properties of 3-(1-tert-butylsulfanyl-1,2,2,2-tetrafluoroethyl)-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene?
3-(1-tert-butylsulfanyl-1,2,2,2-tetrafluoroethyl)-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene has a molecular weight of 520.25 g/mol, XLogP of 8.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butylsulfanyl-1,2,2,2-tetrafluoroethyl)-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene is sourced from PubChem (CID 134932079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).