ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate

C12H16O2S — CID 12946319

IUPACethyl 2-(2-methylphenyl)-2-methylsulfanylacetate
SMILESCCOC(=O)C(SC)c1ccccc1C
InChIInChI=1S/C12H16O2S/c1-4-14-12(13)11(15-3)10-8-6-5-7-9(10)2/h5-8,11H,4H2,1-3H3
InChIKeyUJYCNUISXVJKNG-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.96
Rot. Bonds4

About ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate

ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate (PubChem CID 12946319) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-methylphenyl)-2-methylsulfanylacetate
PubChem CID12946319
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Nameethyl 2-(2-methylphenyl)-2-methylsulfanylacetate
SMILESCCOC(=O)C(SC)c1ccccc1C
InChIInChI=1S/C12H16O2S/c1-4-14-12(13)11(15-3)10-8-6-5-7-9(10)2/h5-8,11H,4H2,1-3H3
InChIKeyUJYCNUISXVJKNG-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2-chlorophenyl)-2-methylsulfanylacetate
CID 12630927
ethyl 2-[2-(2-ethoxy-1-methylsulfanyl-2-oxoethyl)anilino]propanoate
CID 91740541
3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103974778
ethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate
CID 134095774
ethyl 2-(2-methylphenyl)-3-oxopropanoate
CID 13330266
dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
ethyl 2-(2-ethylphenyl)propanoate
CID 105459112
diethyl 2-(2-fluorophenyl)propanedioate
CID 22325508
ethyl 3-(dimethylamino)-3-(2-methylphenyl)propanoate
CID 64540717
propyl (2S)-2-bromo-2-(2-methylphenyl)acetate
CID 101158902
diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate
CID 54350846
ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate
CID 104877641

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate?
The IUPAC name of ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate (CID 12946319) is ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate.
What is the SMILES notation for ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate?
The canonical SMILES for ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate is CCOC(=O)C(SC)c1ccccc1C.
What is the InChIKey of ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate?
The InChIKey is UJYCNUISXVJKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-4-14-12(13)11(15-3)10-8-6-5-7-9(10)2/h5-8,11H,4H2,1-3H3.
What are the key properties of ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate?
ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate has a molecular weight of 224.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate is sourced from PubChem (CID 12946319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).