ethyl 3-ethylsulfanyl-3-phenylpropanoate

C13H18O2S — CID 12663216

IUPACethyl 3-ethylsulfanyl-3-phenylpropanoate
SMILESCCOC(=O)CC(SCC)c1ccccc1
InChIInChI=1S/C13H18O2S/c1-3-15-13(14)10-12(16-4-2)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyUTJNEOGKUVTGCG-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.43
Rot. Bonds6

About ethyl 3-ethylsulfanyl-3-phenylpropanoate

ethyl 3-ethylsulfanyl-3-phenylpropanoate (PubChem CID 12663216) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is ethyl 3-ethylsulfanyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-ethylsulfanyl-3-phenylpropanoate
PubChem CID12663216
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Nameethyl 3-ethylsulfanyl-3-phenylpropanoate
SMILESCCOC(=O)CC(SCC)c1ccccc1
InChIInChI=1S/C13H18O2S/c1-3-15-13(14)10-12(16-4-2)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyUTJNEOGKUVTGCG-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-acetylsulfanyl-3-phenylpropanoate
CID 134294474
ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 11748151
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278
(3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium
CID 3492868
(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
CID 71354440
ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
CID 23239477
5-ethoxy-5-oxo-3-phenylpentanoate
CID 71341671
ethyl (3R)-3-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-3-phenylpropanoate
CID 16726269
[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate
CID 139755123
(4-methoxyphenyl)methyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate
CID 59536968

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethylsulfanyl-3-phenylpropanoate?
The IUPAC name of ethyl 3-ethylsulfanyl-3-phenylpropanoate (CID 12663216) is ethyl 3-ethylsulfanyl-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-ethylsulfanyl-3-phenylpropanoate?
The canonical SMILES for ethyl 3-ethylsulfanyl-3-phenylpropanoate is CCOC(=O)CC(SCC)c1ccccc1.
What is the InChIKey of ethyl 3-ethylsulfanyl-3-phenylpropanoate?
The InChIKey is UTJNEOGKUVTGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-3-15-13(14)10-12(16-4-2)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3.
What are the key properties of ethyl 3-ethylsulfanyl-3-phenylpropanoate?
ethyl 3-ethylsulfanyl-3-phenylpropanoate has a molecular weight of 238.35 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethylsulfanyl-3-phenylpropanoate is sourced from PubChem (CID 12663216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).