ethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate

C13H16O3S — CID 43801780

IUPACethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)c1ccccc1C
InChIInChI=1S/C13H16O3S/c1-3-16-13(15)9-17-8-12(14)11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3
InChIKeyYPXVJPDAENQBCD-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.47
Rot. Bonds6

About ethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate

ethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate (PubChem CID 43801780) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is ethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate
PubChem CID43801780
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Nameethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)c1ccccc1C
InChIInChI=1S/C13H16O3S/c1-3-16-13(15)9-17-8-12(14)11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3
InChIKeyYPXVJPDAENQBCD-UHFFFAOYSA-N
XLogP2.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(2-methylphenyl)-2-methylsulfanylethanone
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ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
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ethyl 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanylacetate
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ethyl 2-[2-(2-acetylanilino)-2-oxoethyl]sulfanylacetate
CID 8604583
ethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate
CID 52644497
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
ethyl 2-[methyl-(2-methylbenzoyl)amino]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate (CID 43801780) is ethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)c1ccccc1C.
What is the InChIKey of ethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate?
The InChIKey is YPXVJPDAENQBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-3-16-13(15)9-17-8-12(14)11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate has a molecular weight of 252.33 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 43801780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).