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

C13H20O4S — CID 90239164

IUPACethyl 2-(2-methylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CC(=O)CC1CC(C)SC
InChIInChI=1S/C13H20O4S/c1-4-17-13(16)12-9(5-8(2)18-3)6-10(14)7-11(12)15/h8-9,12H,4-7H2,1-3H3
InChIKeyCVJMWIVGITYSOG-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.86
Rot. Bonds5

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

ethyl 2-(2-methylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 90239164) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is ethyl 2-(2-methylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate
PubChem CID90239164
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Nameethyl 2-(2-methylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CC(=O)CC1CC(C)SC
InChIInChI=1S/C13H20O4S/c1-4-17-13(16)12-9(5-8(2)18-3)6-10(14)7-11(12)15/h8-9,12H,4-7H2,1-3H3
InChIKeyCVJMWIVGITYSOG-UHFFFAOYSA-N
XLogP1.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.86
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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Related Compounds

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CID 577605
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CID 11148304
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CID 13259250
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CID 15729829
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CID 19602601
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CID 20291513
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CID 54159368
CID 54159368

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-(2-methylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate (CID 90239164) is ethyl 2-(2-methylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-(2-methylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-(2-methylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate is CCOC(=O)C1C(=O)CC(=O)CC1CC(C)SC.
What is the InChIKey of ethyl 2-(2-methylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is CVJMWIVGITYSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S/c1-4-17-13(16)12-9(5-8(2)18-3)6-10(14)7-11(12)15/h8-9,12H,4-7H2,1-3H3.
What are the key properties of ethyl 2-(2-methylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate?
ethyl 2-(2-methylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate has a molecular weight of 272.37 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 90239164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).