ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate

C12H21F3O2S — CID 87342162

IUPACethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C12H21F3O2S/c1-3-5-7-10(11(16)17-4-2)18-9-6-8-12(13,14)15/h10H,3-9H2,1-2H3
InChIKeyGBVHKCSKAIOKSL-UHFFFAOYSA-N
MW286.36 g/mol
LogP4.18
Rot. Bonds9

About ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate

ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate (PubChem CID 87342162) has the molecular formula C12H21F3O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
PubChem CID87342162
Molecular FormulaC12H21F3O2S
Molecular Weight286.36 g/mol
Exact Mass286.12
IUPAC Nameethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C12H21F3O2S/c1-3-5-7-10(11(16)17-4-2)18-9-6-8-12(13,14)15/h10H,3-9H2,1-2H3
InChIKeyGBVHKCSKAIOKSL-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 54.18
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-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342202
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87342530
ethyl 2-(4,4-difluoroheptylsulfanyl)pentanoate
CID 87339665
propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87339916
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 87341851
2-(5,5,5-trifluoropentylsulfanyl)hexanoic acid
CID 87340578
ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate
CID 87341093
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87341125
methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340963

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate?
The IUPAC name of ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate (CID 87342162) is ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate.
What is the SMILES notation for ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate?
The canonical SMILES for ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate is CCCCC(SCCCC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate?
The InChIKey is GBVHKCSKAIOKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2S/c1-3-5-7-10(11(16)17-4-2)18-9-6-8-12(13,14)15/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate?
ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate has a molecular weight of 286.36 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate is sourced from PubChem (CID 87342162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).