[2-(2-butanoyloxyethoxy)-2-oxoethyl]-diethylsulfanium

C12H23O4S+ — CID 58780124

IUPAC[2-(2-butanoyloxyethoxy)-2-oxoethyl]-diethylsulfanium
SMILESCCCC(=O)OCCOC(=O)C[S+](CC)CC
InChIInChI=1S/C12H23O4S/c1-4-7-11(13)15-8-9-16-12(14)10-17(5-2)6-3/h4-10H2,1-3H3/q+1
InChIKeyPEULNGONNRTZCQ-UHFFFAOYSA-N
MW263.38 g/mol
LogP1.53
Rot. Bonds9

About [2-(2-butanoyloxyethoxy)-2-oxoethyl]-diethylsulfanium

[2-(2-butanoyloxyethoxy)-2-oxoethyl]-diethylsulfanium (PubChem CID 58780124) has the molecular formula C12H23O4S+ and a molecular weight of 263.38 g/mol. Its IUPAC name is [2-(2-butanoyloxyethoxy)-2-oxoethyl]-diethylsulfanium.

Molecular Properties

Compound Name[2-(2-butanoyloxyethoxy)-2-oxoethyl]-diethylsulfanium
PubChem CID58780124
Molecular FormulaC12H23O4S+
Molecular Weight263.38 g/mol
Exact Mass263.13
IUPAC Name[2-(2-butanoyloxyethoxy)-2-oxoethyl]-diethylsulfanium
SMILESCCCC(=O)OCCOC(=O)C[S+](CC)CC
InChIInChI=1S/C12H23O4S/c1-4-7-11(13)15-8-9-16-12(14)10-17(5-2)6-3/h4-10H2,1-3H3/q+1
InChIKeyPEULNGONNRTZCQ-UHFFFAOYSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butanoyloxyethyl butanoate;methane
CID 161018761
2-carboxyoxyethyl butanoate
CID 140975603
methane;propyl butanoate
CID 157187060
diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanium
CID 58779943
pentyl butanoate
CID 10890
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
2-(2-butanoyloxyethoxy)ethyl pentanoate
CID 90142854
diethyl(2-oxopentyl)sulfanium
CID 18547495
pentadecyl butanoate
CID 560582
CID 161369205
CID 161369205
3-butanoyloxypropanoic acid;ethane
CID 159299960
butane;2-[2-(2-hydroxyethoxy)ethoxy]ethyl butanoate
CID 88656845

Frequently Asked Questions

What is the IUPAC name of [2-(2-butanoyloxyethoxy)-2-oxoethyl]-diethylsulfanium?
The IUPAC name of [2-(2-butanoyloxyethoxy)-2-oxoethyl]-diethylsulfanium (CID 58780124) is [2-(2-butanoyloxyethoxy)-2-oxoethyl]-diethylsulfanium.
What is the SMILES notation for [2-(2-butanoyloxyethoxy)-2-oxoethyl]-diethylsulfanium?
The canonical SMILES for [2-(2-butanoyloxyethoxy)-2-oxoethyl]-diethylsulfanium is CCCC(=O)OCCOC(=O)C[S+](CC)CC.
What is the InChIKey of [2-(2-butanoyloxyethoxy)-2-oxoethyl]-diethylsulfanium?
The InChIKey is PEULNGONNRTZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O4S/c1-4-7-11(13)15-8-9-16-12(14)10-17(5-2)6-3/h4-10H2,1-3H3/q+1.
What are the key properties of [2-(2-butanoyloxyethoxy)-2-oxoethyl]-diethylsulfanium?
[2-(2-butanoyloxyethoxy)-2-oxoethyl]-diethylsulfanium has a molecular weight of 263.38 g/mol, XLogP of 1.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-butanoyloxyethoxy)-2-oxoethyl]-diethylsulfanium is sourced from PubChem (CID 58780124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).