ethyl (3Z,5E)-6-ethylsulfanyl-4-fluoro-3-methylhepta-3,5-dienoate

C12H19FO2S — CID 153360314

IUPACethyl (3Z,5E)-6-ethylsulfanyl-4-fluoro-3-methylhepta-3,5-dienoate
SMILESCCOC(=O)C/C(C)=C(F)/C=C(\C)SCC
InChIInChI=1S/C12H19FO2S/c1-5-15-12(14)7-9(3)11(13)8-10(4)16-6-2/h8H,5-7H2,1-4H3/b10-8+,11-9-
InChIKeyDSJFXANRZGWKHN-GOOGBFEESA-N
MW246.35 g/mol
LogP3.84
Rot. Bonds6

About ethyl (3Z,5E)-6-ethylsulfanyl-4-fluoro-3-methylhepta-3,5-dienoate

ethyl (3Z,5E)-6-ethylsulfanyl-4-fluoro-3-methylhepta-3,5-dienoate (PubChem CID 153360314) has the molecular formula C12H19FO2S and a molecular weight of 246.35 g/mol. Its IUPAC name is ethyl (3Z,5E)-6-ethylsulfanyl-4-fluoro-3-methylhepta-3,5-dienoate.

Molecular Properties

Compound Nameethyl (3Z,5E)-6-ethylsulfanyl-4-fluoro-3-methylhepta-3,5-dienoate
PubChem CID153360314
Molecular FormulaC12H19FO2S
Molecular Weight246.35 g/mol
Exact Mass246.11
IUPAC Nameethyl (3Z,5E)-6-ethylsulfanyl-4-fluoro-3-methylhepta-3,5-dienoate
SMILESCCOC(=O)C/C(C)=C(F)/C=C(\C)SCC
InChIInChI=1S/C12H19FO2S/c1-5-15-12(14)7-9(3)11(13)8-10(4)16-6-2/h8H,5-7H2,1-4H3/b10-8+,11-9-
InChIKeyDSJFXANRZGWKHN-GOOGBFEESA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3Z,5E)-6-ethylsulfanyl-4-fluoro-3-methylhepta-3,5-dienoate?
The IUPAC name of ethyl (3Z,5E)-6-ethylsulfanyl-4-fluoro-3-methylhepta-3,5-dienoate (CID 153360314) is ethyl (3Z,5E)-6-ethylsulfanyl-4-fluoro-3-methylhepta-3,5-dienoate.
What is the SMILES notation for ethyl (3Z,5E)-6-ethylsulfanyl-4-fluoro-3-methylhepta-3,5-dienoate?
The canonical SMILES for ethyl (3Z,5E)-6-ethylsulfanyl-4-fluoro-3-methylhepta-3,5-dienoate is CCOC(=O)C/C(C)=C(F)/C=C(\C)SCC.
What is the InChIKey of ethyl (3Z,5E)-6-ethylsulfanyl-4-fluoro-3-methylhepta-3,5-dienoate?
The InChIKey is DSJFXANRZGWKHN-GOOGBFEESA-N. The full InChI is InChI=1S/C12H19FO2S/c1-5-15-12(14)7-9(3)11(13)8-10(4)16-6-2/h8H,5-7H2,1-4H3/b10-8+,11-9-.
What are the key properties of ethyl (3Z,5E)-6-ethylsulfanyl-4-fluoro-3-methylhepta-3,5-dienoate?
ethyl (3Z,5E)-6-ethylsulfanyl-4-fluoro-3-methylhepta-3,5-dienoate has a molecular weight of 246.35 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z,5E)-6-ethylsulfanyl-4-fluoro-3-methylhepta-3,5-dienoate is sourced from PubChem (CID 153360314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).