ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate

C14H25F3O2S — CID 87339931

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

About ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate

ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate (PubChem CID 87339931) has the molecular formula C14H25F3O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
PubChem CID87339931
Molecular FormulaC14H25F3O2S
Molecular Weight314.41 g/mol
Exact Mass314.15
IUPAC Nameethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C14H25F3O2S/c1-3-5-9-12(13(18)19-4-2)20-11-8-6-7-10-14(15,16)17/h12H,3-11H2,1-2H3
InChIKeyJLWVFVJYTKCGQU-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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Related Compounds

ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162
propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87339916
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87342530
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate
CID 87341093
methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340963
2-(5,5,5-trifluoropentylsulfanyl)hexanoic acid
CID 87340578
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342202
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87341125
propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340124
methyl 2-(5,5-difluorohexylsulfanyl)hexanoate
CID 87341372

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate?
The IUPAC name of ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate (CID 87339931) is ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate.
What is the SMILES notation for ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate?
The canonical SMILES for ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate is CCCCC(SCCCCCC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate?
The InChIKey is JLWVFVJYTKCGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O2S/c1-3-5-9-12(13(18)19-4-2)20-11-8-6-7-10-14(15,16)17/h12H,3-11H2,1-2H3.
What are the key properties of ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate?
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate 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-(6,6,6-trifluorohexylsulfanyl)hexanoate is sourced from PubChem (CID 87339931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).