ethyl 2-(5-fluoroheptylsulfanyl)hexanoate

C15H29FO2S — CID 87339773

IUPACethyl 2-(5-fluoroheptylsulfanyl)hexanoate
SMILESCCCCC(SCCCCC(F)CC)C(=O)OCC
InChIInChI=1S/C15H29FO2S/c1-4-7-11-14(15(17)18-6-3)19-12-9-8-10-13(16)5-2/h13-14H,4-12H2,1-3H3
InChIKeyYNNWTMYHNUDKAF-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.76
Rot. Bonds12

About ethyl 2-(5-fluoroheptylsulfanyl)hexanoate

ethyl 2-(5-fluoroheptylsulfanyl)hexanoate (PubChem CID 87339773) has the molecular formula C15H29FO2S and a molecular weight of 292.46 g/mol. Its IUPAC name is ethyl 2-(5-fluoroheptylsulfanyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-(5-fluoroheptylsulfanyl)hexanoate
PubChem CID87339773
Molecular FormulaC15H29FO2S
Molecular Weight292.46 g/mol
Exact Mass292.19
IUPAC Nameethyl 2-(5-fluoroheptylsulfanyl)hexanoate
SMILESCCCCC(SCCCCC(F)CC)C(=O)OCC
InChIInChI=1S/C15H29FO2S/c1-4-7-11-14(15(17)18-6-3)19-12-9-8-10-13(16)5-2/h13-14H,4-12H2,1-3H3
InChIKeyYNNWTMYHNUDKAF-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-fluoroheptylsulfanyl)hexanoate?
The IUPAC name of ethyl 2-(5-fluoroheptylsulfanyl)hexanoate (CID 87339773) is ethyl 2-(5-fluoroheptylsulfanyl)hexanoate.
What is the SMILES notation for ethyl 2-(5-fluoroheptylsulfanyl)hexanoate?
The canonical SMILES for ethyl 2-(5-fluoroheptylsulfanyl)hexanoate is CCCCC(SCCCCC(F)CC)C(=O)OCC.
What is the InChIKey of ethyl 2-(5-fluoroheptylsulfanyl)hexanoate?
The InChIKey is YNNWTMYHNUDKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29FO2S/c1-4-7-11-14(15(17)18-6-3)19-12-9-8-10-13(16)5-2/h13-14H,4-12H2,1-3H3.
What are the key properties of ethyl 2-(5-fluoroheptylsulfanyl)hexanoate?
ethyl 2-(5-fluoroheptylsulfanyl)hexanoate has a molecular weight of 292.46 g/mol, XLogP of 4.76, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-fluoroheptylsulfanyl)hexanoate is sourced from PubChem (CID 87339773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).