1-ethylsulfanyl-4,4,5,5,6,6,7,7,7-nonafluorohept-2-ene

C9H9F9S — CID 139974725

IUPAC1-ethylsulfanyl-4,4,5,5,6,6,7,7,7-nonafluorohept-2-ene
SMILESCCSCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F9S/c1-2-19-5-3-4-6(10,11)7(12,13)8(14,15)9(16,17)18/h3-4H,2,5H2,1H3
InChIKeyGTOFHGOOMPSBFU-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.76
Rot. Bonds6

About 1-ethylsulfanyl-4,4,5,5,6,6,7,7,7-nonafluorohept-2-ene

1-ethylsulfanyl-4,4,5,5,6,6,7,7,7-nonafluorohept-2-ene (PubChem CID 139974725) has the molecular formula C9H9F9S and a molecular weight of 320.22 g/mol. Its IUPAC name is 1-ethylsulfanyl-4,4,5,5,6,6,7,7,7-nonafluorohept-2-ene.

Molecular Properties

Compound Name1-ethylsulfanyl-4,4,5,5,6,6,7,7,7-nonafluorohept-2-ene
PubChem CID139974725
Molecular FormulaC9H9F9S
Molecular Weight320.22 g/mol
Exact Mass320.03
IUPAC Name1-ethylsulfanyl-4,4,5,5,6,6,7,7,7-nonafluorohept-2-ene
SMILESCCSCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F9S/c1-2-19-5-3-4-6(10,11)7(12,13)8(14,15)9(16,17)18/h3-4H,2,5H2,1H3
InChIKeyGTOFHGOOMPSBFU-UHFFFAOYSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.76
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'}

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Related Compounds

1-(Butylsulfanyl)-3,4,4,5,5,6,6,6-octafluorohex-2-ene
CID 71429344
(E)-1-ethylsulfanyl-5,5,6,6,7,7,7-heptafluorohept-3-ene
CID 134896906
(E)-1-ethylsulfinyl-5,5,6,6,7,7,7-heptafluorohept-3-ene
CID 134994716
(E)-4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene
CID 87187640
(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
1-Ethylsulfanyl-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene
CID 91003034
3-Ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene
CID 91064009
4,4,5,5,6,6,6-Heptafluoro-3-methyl-1-methylsulfanylhex-2-ene
CID 91261636
3-Ethyl-4,4,5,5,5-pentafluoro-1-methylsulfanylpent-2-ene
CID 91374313

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-4,4,5,5,6,6,7,7,7-nonafluorohept-2-ene?
The IUPAC name of 1-ethylsulfanyl-4,4,5,5,6,6,7,7,7-nonafluorohept-2-ene (CID 139974725) is 1-ethylsulfanyl-4,4,5,5,6,6,7,7,7-nonafluorohept-2-ene.
What is the SMILES notation for 1-ethylsulfanyl-4,4,5,5,6,6,7,7,7-nonafluorohept-2-ene?
The canonical SMILES for 1-ethylsulfanyl-4,4,5,5,6,6,7,7,7-nonafluorohept-2-ene is CCSCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethylsulfanyl-4,4,5,5,6,6,7,7,7-nonafluorohept-2-ene?
The InChIKey is GTOFHGOOMPSBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F9S/c1-2-19-5-3-4-6(10,11)7(12,13)8(14,15)9(16,17)18/h3-4H,2,5H2,1H3.
What are the key properties of 1-ethylsulfanyl-4,4,5,5,6,6,7,7,7-nonafluorohept-2-ene?
1-ethylsulfanyl-4,4,5,5,6,6,7,7,7-nonafluorohept-2-ene has a molecular weight of 320.22 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-4,4,5,5,6,6,7,7,7-nonafluorohept-2-ene is sourced from PubChem (CID 139974725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).