ethyl 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate

C14H22O4S — CID 2834786

IUPACethyl 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CC(=O)CC1CC(C)SCC
InChIInChI=1S/C14H22O4S/c1-4-18-14(17)13-10(6-9(3)19-5-2)7-11(15)8-12(13)16/h9-10,13H,4-8H2,1-3H3
InChIKeyWYLFSJUSABJKTE-UHFFFAOYSA-N
MW286.39 g/mol
LogP2.25
Rot. Bonds6

About ethyl 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate

ethyl 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 2834786) has the molecular formula C14H22O4S and a molecular weight of 286.39 g/mol. Its IUPAC name is ethyl 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate
PubChem CID2834786
Molecular FormulaC14H22O4S
Molecular Weight286.39 g/mol
Exact Mass286.12
IUPAC Nameethyl 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CC(=O)CC1CC(C)SCC
InChIInChI=1S/C14H22O4S/c1-4-18-14(17)13-10(6-9(3)19-5-2)7-11(15)8-12(13)16/h9-10,13H,4-8H2,1-3H3
InChIKeyWYLFSJUSABJKTE-UHFFFAOYSA-N
XLogP2.25
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate (CID 2834786) is ethyl 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate is CCOC(=O)C1C(=O)CC(=O)CC1CC(C)SCC.
What is the InChIKey of ethyl 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is WYLFSJUSABJKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4S/c1-4-18-14(17)13-10(6-9(3)19-5-2)7-11(15)8-12(13)16/h9-10,13H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate?
ethyl 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate has a molecular weight of 286.39 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 2834786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).