ethyl 6-(trifluoromethylsulfanyl)hexanoate

C9H15F3O2S — CID 122376065

IUPACethyl 6-(trifluoromethylsulfanyl)hexanoate
SMILESCCOC(=O)CCCCCSC(F)(F)F
InChIInChI=1S/C9H15F3O2S/c1-2-14-8(13)6-4-3-5-7-15-9(10,11)12/h2-7H2,1H3
InChIKeyGONZDDAXRCCTLU-UHFFFAOYSA-N
MW244.28 g/mol
LogP3.36
Rot. Bonds7

About ethyl 6-(trifluoromethylsulfanyl)hexanoate

ethyl 6-(trifluoromethylsulfanyl)hexanoate (PubChem CID 122376065) has the molecular formula C9H15F3O2S and a molecular weight of 244.28 g/mol. Its IUPAC name is ethyl 6-(trifluoromethylsulfanyl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(trifluoromethylsulfanyl)hexanoate
PubChem CID122376065
Molecular FormulaC9H15F3O2S
Molecular Weight244.28 g/mol
Exact Mass244.07
IUPAC Nameethyl 6-(trifluoromethylsulfanyl)hexanoate
SMILESCCOC(=O)CCCCCSC(F)(F)F
InChIInChI=1S/C9H15F3O2S/c1-2-14-8(13)6-4-3-5-7-15-9(10,11)12/h2-7H2,1H3
InChIKeyGONZDDAXRCCTLU-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 53.36
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 4-oxo-7-(trifluoromethylsulfanyl)heptanoate
CID 116627027
2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid
CID 81229762
diethyl icosanedioate
CID 5058538
diethyl hexanedioate
CID 160747628
ethyl 11-acetylsulfanylundecanoate
CID 122387380
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 6-fluorohexanoate
CID 11518
ethyl 18-fluorooctadecanoate
CID 155894246
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
pentakis(ethyl octanoate);hexane
CID 173194775

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(trifluoromethylsulfanyl)hexanoate?
The IUPAC name of ethyl 6-(trifluoromethylsulfanyl)hexanoate (CID 122376065) is ethyl 6-(trifluoromethylsulfanyl)hexanoate.
What is the SMILES notation for ethyl 6-(trifluoromethylsulfanyl)hexanoate?
The canonical SMILES for ethyl 6-(trifluoromethylsulfanyl)hexanoate is CCOC(=O)CCCCCSC(F)(F)F.
What is the InChIKey of ethyl 6-(trifluoromethylsulfanyl)hexanoate?
The InChIKey is GONZDDAXRCCTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2S/c1-2-14-8(13)6-4-3-5-7-15-9(10,11)12/h2-7H2,1H3.
What are the key properties of ethyl 6-(trifluoromethylsulfanyl)hexanoate?
ethyl 6-(trifluoromethylsulfanyl)hexanoate has a molecular weight of 244.28 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(trifluoromethylsulfanyl)hexanoate is sourced from PubChem (CID 122376065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).