1-ethylsulfanyl-7,7-difluorohept-2-ene

C9H16F2S — CID 173104385

IUPAC1-ethylsulfanyl-7,7-difluorohept-2-ene
SMILESCCSCC=CCCCC(F)F
InChIInChI=1S/C9H16F2S/c1-2-12-8-6-4-3-5-7-9(10)11/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyFVGAGGVRFIUVCR-UHFFFAOYSA-N
MW194.29 g/mol
LogP3.73
Rot. Bonds7

About 1-ethylsulfanyl-7,7-difluorohept-2-ene

1-ethylsulfanyl-7,7-difluorohept-2-ene (PubChem CID 173104385) has the molecular formula C9H16F2S and a molecular weight of 194.29 g/mol. Its IUPAC name is 1-ethylsulfanyl-7,7-difluorohept-2-ene.

Molecular Properties

Compound Name1-ethylsulfanyl-7,7-difluorohept-2-ene
PubChem CID173104385
Molecular FormulaC9H16F2S
Molecular Weight194.29 g/mol
Exact Mass194.09
IUPAC Name1-ethylsulfanyl-7,7-difluorohept-2-ene
SMILESCCSCC=CCCCC(F)F
InChIInChI=1S/C9H16F2S/c1-2-12-8-6-4-3-5-7-9(10)11/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyFVGAGGVRFIUVCR-UHFFFAOYSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.29
LogP ≤ 53.73
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'}

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Related Compounds

(E)-1-methylsulfanylhept-2-ene
CID 13215828
(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-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene
CID 91003034
3-Ethyl-1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene
CID 91534912
4,4,5,5,6,6,6-Heptafluoro-3-methyl-1-propylsulfanylhex-2-ene
CID 91575657
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-(Difluoromethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
CID 123300906
1-Fluoro-4-propylsulfanylhept-2-ene
CID 123775050
1-Ethylsulfanyl-4,4,5,5,6,6,7,7,7-nonafluorohept-2-ene
CID 139974725
1-(Trifluoromethylsulfanyl)hept-3-ene
CID 141487420

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-7,7-difluorohept-2-ene?
The IUPAC name of 1-ethylsulfanyl-7,7-difluorohept-2-ene (CID 173104385) is 1-ethylsulfanyl-7,7-difluorohept-2-ene.
What is the SMILES notation for 1-ethylsulfanyl-7,7-difluorohept-2-ene?
The canonical SMILES for 1-ethylsulfanyl-7,7-difluorohept-2-ene is CCSCC=CCCCC(F)F.
What is the InChIKey of 1-ethylsulfanyl-7,7-difluorohept-2-ene?
The InChIKey is FVGAGGVRFIUVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2S/c1-2-12-8-6-4-3-5-7-9(10)11/h4,6,9H,2-3,5,7-8H2,1H3.
What are the key properties of 1-ethylsulfanyl-7,7-difluorohept-2-ene?
1-ethylsulfanyl-7,7-difluorohept-2-ene has a molecular weight of 194.29 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-7,7-difluorohept-2-ene is sourced from PubChem (CID 173104385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).