(E)-1-ethylsulfinyl-5,5,6,6,7,7,7-heptafluorohept-3-ene

C9H11F7OS — CID 134994716

IUPAC(E)-1-ethylsulfinyl-5,5,6,6,7,7,7-heptafluorohept-3-ene
SMILESCCS(=O)CC/C=C/C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F7OS/c1-2-18(17)6-4-3-5-7(10,11)8(12,13)9(14,15)16/h3,5H,2,4,6H2,1H3/b5-3+
InChIKeyAZGZYWGIWGSQEJ-HWKANZROSA-N
MW300.24 g/mol
LogP3.53
Rot. Bonds6

About (E)-1-ethylsulfinyl-5,5,6,6,7,7,7-heptafluorohept-3-ene

(E)-1-ethylsulfinyl-5,5,6,6,7,7,7-heptafluorohept-3-ene (PubChem CID 134994716) has the molecular formula C9H11F7OS and a molecular weight of 300.24 g/mol. Its IUPAC name is (E)-1-ethylsulfinyl-5,5,6,6,7,7,7-heptafluorohept-3-ene.

Molecular Properties

Compound Name(E)-1-ethylsulfinyl-5,5,6,6,7,7,7-heptafluorohept-3-ene
PubChem CID134994716
Molecular FormulaC9H11F7OS
Molecular Weight300.24 g/mol
Exact Mass300.04
IUPAC Name(E)-1-ethylsulfinyl-5,5,6,6,7,7,7-heptafluorohept-3-ene
SMILESCCS(=O)CC/C=C/C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F7OS/c1-2-18(17)6-4-3-5-7(10,11)8(12,13)9(14,15)16/h3,5H,2,4,6H2,1H3/b5-3+
InChIKeyAZGZYWGIWGSQEJ-HWKANZROSA-N
XLogP3.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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
2,4-Dimethyl-1-(2,2,2-trifluoroethylsulfinyl)cyclohexa-1,4-diene
CID 91326080
1-Ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene
CID 91599369
4,4,5,5,6,6,6-Heptafluoro-1-propylsulfanylhex-2-ene
CID 91802529
1-Ethylsulfanyl-4,4,5,5,6,6,7,7,7-nonafluorohept-2-ene
CID 139974725
5-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonyl)hex-2-ene
CID 141170105
1-(Trifluoromethylsulfanyl)hept-3-ene
CID 141487420
(E)-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene
CID 173027045
(E)-1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene
CID 173027074
(E)-5-[[2,2,2-trifluoro-1-(trifluoromethyl)ethyl]thio]oct-3-ene
CID 12430278
(Z)-1-butylsulfanyl-3,4,4,5,5,6,6,6-octafluorohex-2-ene
CID 13207106

Frequently Asked Questions

What is the IUPAC name of (E)-1-ethylsulfinyl-5,5,6,6,7,7,7-heptafluorohept-3-ene?
The IUPAC name of (E)-1-ethylsulfinyl-5,5,6,6,7,7,7-heptafluorohept-3-ene (CID 134994716) is (E)-1-ethylsulfinyl-5,5,6,6,7,7,7-heptafluorohept-3-ene.
What is the SMILES notation for (E)-1-ethylsulfinyl-5,5,6,6,7,7,7-heptafluorohept-3-ene?
The canonical SMILES for (E)-1-ethylsulfinyl-5,5,6,6,7,7,7-heptafluorohept-3-ene is CCS(=O)CC/C=C/C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-1-ethylsulfinyl-5,5,6,6,7,7,7-heptafluorohept-3-ene?
The InChIKey is AZGZYWGIWGSQEJ-HWKANZROSA-N. The full InChI is InChI=1S/C9H11F7OS/c1-2-18(17)6-4-3-5-7(10,11)8(12,13)9(14,15)16/h3,5H,2,4,6H2,1H3/b5-3+.
What are the key properties of (E)-1-ethylsulfinyl-5,5,6,6,7,7,7-heptafluorohept-3-ene?
(E)-1-ethylsulfinyl-5,5,6,6,7,7,7-heptafluorohept-3-ene has a molecular weight of 300.24 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-ethylsulfinyl-5,5,6,6,7,7,7-heptafluorohept-3-ene is sourced from PubChem (CID 134994716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).