ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate

C13H16O4S — CID 4101849

IUPACethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
SMILESCCOC(=O)CSCC(=O)OCc1ccccc1
InChIInChI=1S/C13H16O4S/c1-2-16-12(14)9-18-10-13(15)17-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyYVWICYLOTYVOPU-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.03
Rot. Bonds7

About ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate

ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate (PubChem CID 4101849) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
PubChem CID4101849
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Nameethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
SMILESCCOC(=O)CSCC(=O)OCc1ccccc1
InChIInChI=1S/C13H16O4S/c1-2-16-12(14)9-18-10-13(15)17-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyYVWICYLOTYVOPU-UHFFFAOYSA-N
XLogP2.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-methylsulfanylacetate
CID 89146896
benzyl propanoate;hydrochloride
CID 140986165
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol
CID 159024210
ethyl 2-phenylacetate
CID 7590
ethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate
CID 43801780
1-O-benzyl 4-O-ethyl 2-ethenylidenebutanedioate
CID 86074965
benzyl 3,4-dimethylhexanoate
CID 123356915
diethyl 3-phenylmethoxypentanedioate
CID 73212048
ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate
CID 12522446

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate?
The IUPAC name of ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate (CID 4101849) is ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate is CCOC(=O)CSCC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate?
The InChIKey is YVWICYLOTYVOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-2-16-12(14)9-18-10-13(15)17-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3.
What are the key properties of ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate?
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate has a molecular weight of 268.33 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate is sourced from PubChem (CID 4101849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).