ethyl 8-(2-ethoxyethylsulfanyl)octanoate

C14H28O3S — CID 15020144

IUPACethyl 8-(2-ethoxyethylsulfanyl)octanoate
SMILESCCOCCSCCCCCCCC(=O)OCC
InChIInChI=1S/C14H28O3S/c1-3-16-11-13-18-12-9-7-5-6-8-10-14(15)17-4-2/h3-13H2,1-2H3
InChIKeyFPQUGLMPYZVHIT-UHFFFAOYSA-N
MW276.44 g/mol
LogP3.66
Rot. Bonds13

About ethyl 8-(2-ethoxyethylsulfanyl)octanoate

ethyl 8-(2-ethoxyethylsulfanyl)octanoate (PubChem CID 15020144) has the molecular formula C14H28O3S and a molecular weight of 276.44 g/mol. Its IUPAC name is ethyl 8-(2-ethoxyethylsulfanyl)octanoate.

Molecular Properties

Compound Nameethyl 8-(2-ethoxyethylsulfanyl)octanoate
PubChem CID15020144
Molecular FormulaC14H28O3S
Molecular Weight276.44 g/mol
Exact Mass276.18
IUPAC Nameethyl 8-(2-ethoxyethylsulfanyl)octanoate
SMILESCCOCCSCCCCCCCC(=O)OCC
InChIInChI=1S/C14H28O3S/c1-3-16-11-13-18-12-9-7-5-6-8-10-14(15)17-4-2/h3-13H2,1-2H3
InChIKeyFPQUGLMPYZVHIT-UHFFFAOYSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate
CID 118267091
diethyl icosanedioate
CID 5058538
diethyl hexanedioate
CID 160747628
ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate
CID 66105497
ethyl 11-acetylsulfanylundecanoate
CID 122387380
sodium;diethyl decanedioate;hydride
CID 173076435
diethyl pentanedioate;2-ethoxyethanol
CID 174867931
2-tetradecylsulfanylethyl butanoate
CID 167110320
2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid
CID 81229762
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl undecanoate
CID 12327

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(2-ethoxyethylsulfanyl)octanoate?
The IUPAC name of ethyl 8-(2-ethoxyethylsulfanyl)octanoate (CID 15020144) is ethyl 8-(2-ethoxyethylsulfanyl)octanoate.
What is the SMILES notation for ethyl 8-(2-ethoxyethylsulfanyl)octanoate?
The canonical SMILES for ethyl 8-(2-ethoxyethylsulfanyl)octanoate is CCOCCSCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 8-(2-ethoxyethylsulfanyl)octanoate?
The InChIKey is FPQUGLMPYZVHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3S/c1-3-16-11-13-18-12-9-7-5-6-8-10-14(15)17-4-2/h3-13H2,1-2H3.
What are the key properties of ethyl 8-(2-ethoxyethylsulfanyl)octanoate?
ethyl 8-(2-ethoxyethylsulfanyl)octanoate has a molecular weight of 276.44 g/mol, XLogP of 3.66, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(2-ethoxyethylsulfanyl)octanoate is sourced from PubChem (CID 15020144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).