ethyl 2-(2-ethylphenyl)sulfanylacetate

C12H16O2S — CID 86276480

IUPACethyl 2-(2-ethylphenyl)sulfanylacetate
SMILESCCOC(=O)CSc1ccccc1CC
InChIInChI=1S/C12H16O2S/c1-3-10-7-5-6-8-11(10)15-9-12(13)14-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyVNHVEMMZCDWYOA-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.90
Rot. Bonds5

About ethyl 2-(2-ethylphenyl)sulfanylacetate

ethyl 2-(2-ethylphenyl)sulfanylacetate (PubChem CID 86276480) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is ethyl 2-(2-ethylphenyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-ethylphenyl)sulfanylacetate
PubChem CID86276480
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Nameethyl 2-(2-ethylphenyl)sulfanylacetate
SMILESCCOC(=O)CSc1ccccc1CC
InChIInChI=1S/C12H16O2S/c1-3-10-7-5-6-8-11(10)15-9-12(13)14-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyVNHVEMMZCDWYOA-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 2-quinolin-8-ylsulfanylacetate
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ethyl 2-pyridin-2-ylsulfanylacetate
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ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethylphenyl)sulfanylacetate?
The IUPAC name of ethyl 2-(2-ethylphenyl)sulfanylacetate (CID 86276480) is ethyl 2-(2-ethylphenyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(2-ethylphenyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(2-ethylphenyl)sulfanylacetate is CCOC(=O)CSc1ccccc1CC.
What is the InChIKey of ethyl 2-(2-ethylphenyl)sulfanylacetate?
The InChIKey is VNHVEMMZCDWYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-3-10-7-5-6-8-11(10)15-9-12(13)14-4-2/h5-8H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-(2-ethylphenyl)sulfanylacetate?
ethyl 2-(2-ethylphenyl)sulfanylacetate has a molecular weight of 224.32 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethylphenyl)sulfanylacetate is sourced from PubChem (CID 86276480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).