(4E)-5-fluoro-3-(1-fluoroethenylsulfanyl)-2-methylhexa-2,4-diene

C9H12F2S — CID 131989191

IUPAC(4E)-5-fluoro-3-(1-fluoroethenylsulfanyl)-2-methylhexa-2,4-diene
SMILESC=C(F)SC(/C=C(\C)F)=C(C)C
InChIInChI=1S/C9H12F2S/c1-6(2)9(5-7(3)10)12-8(4)11/h5H,4H2,1-3H3/b7-5+
InChIKeyPBIXBQZEAZIJMX-FNORWQNLSA-N
MW190.26 g/mol
LogP4.33
Rot. Bonds3

About (4E)-5-fluoro-3-(1-fluoroethenylsulfanyl)-2-methylhexa-2,4-diene

(4E)-5-fluoro-3-(1-fluoroethenylsulfanyl)-2-methylhexa-2,4-diene (PubChem CID 131989191) has the molecular formula C9H12F2S and a molecular weight of 190.26 g/mol. Its IUPAC name is (4E)-5-fluoro-3-(1-fluoroethenylsulfanyl)-2-methylhexa-2,4-diene.

Molecular Properties

Compound Name(4E)-5-fluoro-3-(1-fluoroethenylsulfanyl)-2-methylhexa-2,4-diene
PubChem CID131989191
Molecular FormulaC9H12F2S
Molecular Weight190.26 g/mol
Exact Mass190.06
IUPAC Name(4E)-5-fluoro-3-(1-fluoroethenylsulfanyl)-2-methylhexa-2,4-diene
SMILESC=C(F)SC(/C=C(\C)F)=C(C)C
InChIInChI=1S/C9H12F2S/c1-6(2)9(5-7(3)10)12-8(4)11/h5H,4H2,1-3H3/b7-5+
InChIKeyPBIXBQZEAZIJMX-FNORWQNLSA-N
XLogP4.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-methylpenta-1,3-diene
CID 91548369
(4E,6E)-5,7-difluoro-3-methylideneocta-1,4,6-triene
CID 138723097
(3E,5E)-2,4,6-trifluorohepta-1,3,5-triene
CID 118964187
(2E,4E)-2-fluoro-4-methylhexa-2,4-diene
CID 143698072
(3E,5E)-4,6-difluorohepta-1,3,5-triene
CID 142874217
(3Z)-2,3,4-trifluoro-6-methylhepta-1,3,5-triene
CID 138600240
(E)-2-fluorobut-2-ene;2-methylbuta-1,3-diene
CID 142535063
ethane;(3E)-3-fluoro-4,6-dimethylhepta-1,3,5-triene
CID 176957823
(2E,4E,6E)-2,5-difluoro-4-methylocta-2,4,6-triene
CID 88928216
[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]benzene
CID 131995426
2,4-dimethylpenta-1,3-diene;ethane
CID 144511028
2,4-dimethylpenta-1,3-diene;rhodium
CID 175138892

Frequently Asked Questions

What is the IUPAC name of (4E)-5-fluoro-3-(1-fluoroethenylsulfanyl)-2-methylhexa-2,4-diene?
The IUPAC name of (4E)-5-fluoro-3-(1-fluoroethenylsulfanyl)-2-methylhexa-2,4-diene (CID 131989191) is (4E)-5-fluoro-3-(1-fluoroethenylsulfanyl)-2-methylhexa-2,4-diene.
What is the SMILES notation for (4E)-5-fluoro-3-(1-fluoroethenylsulfanyl)-2-methylhexa-2,4-diene?
The canonical SMILES for (4E)-5-fluoro-3-(1-fluoroethenylsulfanyl)-2-methylhexa-2,4-diene is C=C(F)SC(/C=C(\C)F)=C(C)C.
What is the InChIKey of (4E)-5-fluoro-3-(1-fluoroethenylsulfanyl)-2-methylhexa-2,4-diene?
The InChIKey is PBIXBQZEAZIJMX-FNORWQNLSA-N. The full InChI is InChI=1S/C9H12F2S/c1-6(2)9(5-7(3)10)12-8(4)11/h5H,4H2,1-3H3/b7-5+.
What are the key properties of (4E)-5-fluoro-3-(1-fluoroethenylsulfanyl)-2-methylhexa-2,4-diene?
(4E)-5-fluoro-3-(1-fluoroethenylsulfanyl)-2-methylhexa-2,4-diene has a molecular weight of 190.26 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-fluoro-3-(1-fluoroethenylsulfanyl)-2-methylhexa-2,4-diene is sourced from PubChem (CID 131989191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).