ethyl 3-acetylsulfanyl-3-phenylpropanoate

C13H16O3S — CID 134294474

IUPACethyl 3-acetylsulfanyl-3-phenylpropanoate
SMILESCCOC(=O)CC(SC(C)=O)c1ccccc1
InChIInChI=1S/C13H16O3S/c1-3-16-13(15)9-12(17-10(2)14)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyNINCRKPRBXMGGD-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.96
Rot. Bonds5

About ethyl 3-acetylsulfanyl-3-phenylpropanoate

ethyl 3-acetylsulfanyl-3-phenylpropanoate (PubChem CID 134294474) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is ethyl 3-acetylsulfanyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-acetylsulfanyl-3-phenylpropanoate
PubChem CID134294474
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Nameethyl 3-acetylsulfanyl-3-phenylpropanoate
SMILESCCOC(=O)CC(SC(C)=O)c1ccccc1
InChIInChI=1S/C13H16O3S/c1-3-16-13(15)9-12(17-10(2)14)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyNINCRKPRBXMGGD-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-ethylsulfanyl-3-phenylpropanoate
CID 12663216
ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 11748151
S-(3-oxo-1,3-diphenylpropyl) ethanethioate
CID 46859202
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
S-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate
CID 177481865
ethyl (3R)-3-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-3-phenylpropanoate
CID 16726269
ethyl (3S)-6-amino-3-phenylhexanoate
CID 70000941
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
CID 71354440
(3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium
CID 3492868
ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
CID 23239477

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetylsulfanyl-3-phenylpropanoate?
The IUPAC name of ethyl 3-acetylsulfanyl-3-phenylpropanoate (CID 134294474) is ethyl 3-acetylsulfanyl-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-acetylsulfanyl-3-phenylpropanoate?
The canonical SMILES for ethyl 3-acetylsulfanyl-3-phenylpropanoate is CCOC(=O)CC(SC(C)=O)c1ccccc1.
What is the InChIKey of ethyl 3-acetylsulfanyl-3-phenylpropanoate?
The InChIKey is NINCRKPRBXMGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-3-16-13(15)9-12(17-10(2)14)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3.
What are the key properties of ethyl 3-acetylsulfanyl-3-phenylpropanoate?
ethyl 3-acetylsulfanyl-3-phenylpropanoate has a molecular weight of 252.33 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetylsulfanyl-3-phenylpropanoate is sourced from PubChem (CID 134294474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).