ethyl 2-(5,5,5-trifluoropentylsulfanyl)heptanoate

C14H25F3O2S — CID 87340211

IUPACethyl 2-(5,5,5-trifluoropentylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C14H25F3O2S/c1-3-5-6-9-12(13(18)19-4-2)20-11-8-7-10-14(15,16)17/h12H,3-11H2,1-2H3
InChIKeyHFSCYSLFZJKCFM-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.96
Rot. Bonds11

About ethyl 2-(5,5,5-trifluoropentylsulfanyl)heptanoate

ethyl 2-(5,5,5-trifluoropentylsulfanyl)heptanoate (PubChem CID 87340211) has the molecular formula C14H25F3O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is ethyl 2-(5,5,5-trifluoropentylsulfanyl)heptanoate.

Molecular Properties

Compound Nameethyl 2-(5,5,5-trifluoropentylsulfanyl)heptanoate
PubChem CID87340211
Molecular FormulaC14H25F3O2S
Molecular Weight314.41 g/mol
Exact Mass314.15
IUPAC Nameethyl 2-(5,5,5-trifluoropentylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C14H25F3O2S/c1-3-5-6-9-12(13(18)19-4-2)20-11-8-7-10-14(15,16)17/h12H,3-11H2,1-2H3
InChIKeyHFSCYSLFZJKCFM-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.96
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-(5,5,5-trifluoropentylsulfanyl)heptanoate?
The IUPAC name of ethyl 2-(5,5,5-trifluoropentylsulfanyl)heptanoate (CID 87340211) is ethyl 2-(5,5,5-trifluoropentylsulfanyl)heptanoate.
What is the SMILES notation for ethyl 2-(5,5,5-trifluoropentylsulfanyl)heptanoate?
The canonical SMILES for ethyl 2-(5,5,5-trifluoropentylsulfanyl)heptanoate is CCCCCC(SCCCCC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(5,5,5-trifluoropentylsulfanyl)heptanoate?
The InChIKey is HFSCYSLFZJKCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O2S/c1-3-5-6-9-12(13(18)19-4-2)20-11-8-7-10-14(15,16)17/h12H,3-11H2,1-2H3.
What are the key properties of ethyl 2-(5,5,5-trifluoropentylsulfanyl)heptanoate?
ethyl 2-(5,5,5-trifluoropentylsulfanyl)heptanoate has a molecular weight of 314.41 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,5,5-trifluoropentylsulfanyl)heptanoate is sourced from PubChem (CID 87340211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).