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

C12H18O4S — CID 90239583

IUPACethyl 2-(2-methylsulfanylethyl)-4,6-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CC(=O)CC1CCSC
InChIInChI=1S/C12H18O4S/c1-3-16-12(15)11-8(4-5-17-2)6-9(13)7-10(11)14/h8,11H,3-7H2,1-2H3
InChIKeySSZNWQWZYFKFRJ-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.47
Rot. Bonds5

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

ethyl 2-(2-methylsulfanylethyl)-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 90239583) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is ethyl 2-(2-methylsulfanylethyl)-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methylsulfanylethyl)-4,6-dioxocyclohexane-1-carboxylate
PubChem CID90239583
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Nameethyl 2-(2-methylsulfanylethyl)-4,6-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CC(=O)CC1CCSC
InChIInChI=1S/C12H18O4S/c1-3-16-12(15)11-8(4-5-17-2)6-9(13)7-10(11)14/h8,11H,3-7H2,1-2H3
InChIKeySSZNWQWZYFKFRJ-UHFFFAOYSA-N
XLogP1.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.47
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-methylsulfanylethyl)-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-(2-methylsulfanylethyl)-4,6-dioxocyclohexane-1-carboxylate (CID 90239583) is ethyl 2-(2-methylsulfanylethyl)-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-(2-methylsulfanylethyl)-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-(2-methylsulfanylethyl)-4,6-dioxocyclohexane-1-carboxylate is CCOC(=O)C1C(=O)CC(=O)CC1CCSC.
What is the InChIKey of ethyl 2-(2-methylsulfanylethyl)-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is SSZNWQWZYFKFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-3-16-12(15)11-8(4-5-17-2)6-9(13)7-10(11)14/h8,11H,3-7H2,1-2H3.
What are the key properties of ethyl 2-(2-methylsulfanylethyl)-4,6-dioxocyclohexane-1-carboxylate?
ethyl 2-(2-methylsulfanylethyl)-4,6-dioxocyclohexane-1-carboxylate has a molecular weight of 258.34 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylsulfanylethyl)-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 90239583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).