(ethyl-dimethyl-oxo-λ6-sulfanyl) cyclohexanecarboxylate

C11H22O3S — CID 141238095

IUPAC(ethyl-dimethyl-oxo-λ6-sulfanyl) cyclohexanecarboxylate
SMILESCCS(C)(C)(=O)OC(=O)C1CCCCC1
InChIInChI=1S/C11H22O3S/c1-4-15(2,3,13)14-11(12)10-8-6-5-7-9-10/h10H,4-9H2,1-3H3
InChIKeyMFRIQJIJXWIKRL-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.12
Rot. Bonds3

About (ethyl-dimethyl-oxo-λ6-sulfanyl) cyclohexanecarboxylate

(ethyl-dimethyl-oxo-λ6-sulfanyl) cyclohexanecarboxylate (PubChem CID 141238095) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is (ethyl-dimethyl-oxo-λ6-sulfanyl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(ethyl-dimethyl-oxo-λ6-sulfanyl) cyclohexanecarboxylate
PubChem CID141238095
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name(ethyl-dimethyl-oxo-λ6-sulfanyl) cyclohexanecarboxylate
SMILESCCS(C)(C)(=O)OC(=O)C1CCCCC1
InChIInChI=1S/C11H22O3S/c1-4-15(2,3,13)14-11(12)10-8-6-5-7-9-10/h10H,4-9H2,1-3H3
InChIKeyMFRIQJIJXWIKRL-UHFFFAOYSA-N
XLogP2.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (ethyl-dimethyl-oxo-λ6-sulfanyl) cyclohexanecarboxylate?
The IUPAC name of (ethyl-dimethyl-oxo-λ6-sulfanyl) cyclohexanecarboxylate (CID 141238095) is (ethyl-dimethyl-oxo-λ6-sulfanyl) cyclohexanecarboxylate.
What is the SMILES notation for (ethyl-dimethyl-oxo-λ6-sulfanyl) cyclohexanecarboxylate?
The canonical SMILES for (ethyl-dimethyl-oxo-λ6-sulfanyl) cyclohexanecarboxylate is CCS(C)(C)(=O)OC(=O)C1CCCCC1.
What is the InChIKey of (ethyl-dimethyl-oxo-λ6-sulfanyl) cyclohexanecarboxylate?
The InChIKey is MFRIQJIJXWIKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-4-15(2,3,13)14-11(12)10-8-6-5-7-9-10/h10H,4-9H2,1-3H3.
What are the key properties of (ethyl-dimethyl-oxo-λ6-sulfanyl) cyclohexanecarboxylate?
(ethyl-dimethyl-oxo-λ6-sulfanyl) cyclohexanecarboxylate has a molecular weight of 234.36 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (ethyl-dimethyl-oxo-λ6-sulfanyl) cyclohexanecarboxylate is sourced from PubChem (CID 141238095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).