(E)-3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene

C11H15F7S — CID 173027067

IUPAC(E)-3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene
SMILESCCCSC/C=C(\CC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F7S/c1-3-6-19-7-5-8(4-2)9(12,13)10(14,15)11(16,17)18/h5H,3-4,6-7H2,1-2H3/b8-5+
InChIKeyVODYVGMISJAZCI-VMPITWQZSA-N
MW312.29 g/mol
LogP5.30
Rot. Bonds7

About (E)-3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene

(E)-3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene (PubChem CID 173027067) has the molecular formula C11H15F7S and a molecular weight of 312.29 g/mol. Its IUPAC name is (E)-3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene.

Molecular Properties

Compound Name(E)-3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene
PubChem CID173027067
Molecular FormulaC11H15F7S
Molecular Weight312.29 g/mol
Exact Mass312.08
IUPAC Name(E)-3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene
SMILESCCCSC/C=C(\CC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F7S/c1-3-6-19-7-5-8(4-2)9(12,13)10(14,15)11(16,17)18/h5H,3-4,6-7H2,1-2H3/b8-5+
InChIKeyVODYVGMISJAZCI-VMPITWQZSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.29
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene with MolForge

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Related Compounds

1-(Butylsulfanyl)-3,4,4,5,5,6,6,6-octafluorohex-2-ene
CID 71429344
6-Fluoro-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydrothiopyran
CID 85975912
(2E)-3,7-dimethyl-1-(trifluoromethylsulfanyl)octa-2,6-diene
CID 125476027
(E)-1-ethylsulfanyl-5,5,6,6,7,7,7-heptafluorohept-3-ene
CID 134896906
1-Ethylsulfanyl-3,3,4,4,5,5-hexafluoro-2-(trifluoromethyl)cyclopentene
CID 12947671
4,5-Dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran
CID 24978403
6-butyl-4-(trifluoromethyl)-2H-thiopyran
CID 22712813
(3Z)-3-ethylidene-4,4-difluorothiane
CID 68033467
(E)-3-ethyl-4,4,5,5,5-pentafluoro-1-methylsulfanylpent-2-ene
CID 87187685
(E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-methylsulfanylhex-2-ene
CID 87187712
(E)-3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene
CID 87187781
3-Ethyl-4,4,5,5,5-pentafluoro-1-propylsulfanylpent-2-ene
CID 90955522

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene?
The IUPAC name of (E)-3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene (CID 173027067) is (E)-3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene.
What is the SMILES notation for (E)-3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene?
The canonical SMILES for (E)-3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene is CCCSC/C=C(\CC)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene?
The InChIKey is VODYVGMISJAZCI-VMPITWQZSA-N. The full InChI is InChI=1S/C11H15F7S/c1-3-6-19-7-5-8(4-2)9(12,13)10(14,15)11(16,17)18/h5H,3-4,6-7H2,1-2H3/b8-5+.
What are the key properties of (E)-3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene?
(E)-3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene has a molecular weight of 312.29 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene is sourced from PubChem (CID 173027067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).