5-ethylsulfanyl-4-(1-ethylsulfanylethyl)-3-fluorohexa-1,3-diene

C12H21FS2 — CID 166942091

IUPAC5-ethylsulfanyl-4-(1-ethylsulfanylethyl)-3-fluorohexa-1,3-diene
SMILESC=CC(F)=C(C(C)SCC)C(C)SCC
InChIInChI=1S/C12H21FS2/c1-6-11(13)12(9(4)14-7-2)10(5)15-8-3/h6,9-10H,1,7-8H2,2-5H3
InChIKeyMLJCAJXNMDJFPX-UHFFFAOYSA-N
MW248.43 g/mol
LogP4.68
Rot. Bonds7

About 5-ethylsulfanyl-4-(1-ethylsulfanylethyl)-3-fluorohexa-1,3-diene

5-ethylsulfanyl-4-(1-ethylsulfanylethyl)-3-fluorohexa-1,3-diene (PubChem CID 166942091) has the molecular formula C12H21FS2 and a molecular weight of 248.43 g/mol. Its IUPAC name is 5-ethylsulfanyl-4-(1-ethylsulfanylethyl)-3-fluorohexa-1,3-diene.

Molecular Properties

Compound Name5-ethylsulfanyl-4-(1-ethylsulfanylethyl)-3-fluorohexa-1,3-diene
PubChem CID166942091
Molecular FormulaC12H21FS2
Molecular Weight248.43 g/mol
Exact Mass248.11
IUPAC Name5-ethylsulfanyl-4-(1-ethylsulfanylethyl)-3-fluorohexa-1,3-diene
SMILESC=CC(F)=C(C(C)SCC)C(C)SCC
InChIInChI=1S/C12H21FS2/c1-6-11(13)12(9(4)14-7-2)10(5)15-8-3/h6,9-10H,1,7-8H2,2-5H3
InChIKeyMLJCAJXNMDJFPX-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.43
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-4-(1-ethylsulfanylethyl)-3-fluorohexa-1,3-diene?
The IUPAC name of 5-ethylsulfanyl-4-(1-ethylsulfanylethyl)-3-fluorohexa-1,3-diene (CID 166942091) is 5-ethylsulfanyl-4-(1-ethylsulfanylethyl)-3-fluorohexa-1,3-diene.
What is the SMILES notation for 5-ethylsulfanyl-4-(1-ethylsulfanylethyl)-3-fluorohexa-1,3-diene?
The canonical SMILES for 5-ethylsulfanyl-4-(1-ethylsulfanylethyl)-3-fluorohexa-1,3-diene is C=CC(F)=C(C(C)SCC)C(C)SCC.
What is the InChIKey of 5-ethylsulfanyl-4-(1-ethylsulfanylethyl)-3-fluorohexa-1,3-diene?
The InChIKey is MLJCAJXNMDJFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FS2/c1-6-11(13)12(9(4)14-7-2)10(5)15-8-3/h6,9-10H,1,7-8H2,2-5H3.
What are the key properties of 5-ethylsulfanyl-4-(1-ethylsulfanylethyl)-3-fluorohexa-1,3-diene?
5-ethylsulfanyl-4-(1-ethylsulfanylethyl)-3-fluorohexa-1,3-diene has a molecular weight of 248.43 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-4-(1-ethylsulfanylethyl)-3-fluorohexa-1,3-diene is sourced from PubChem (CID 166942091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).