ethyl 2-(3-phenylpropanoylsulfanyl)acetate

C13H16O3S — CID 175502807

IUPACethyl 2-(3-phenylpropanoylsulfanyl)acetate
SMILESCCOC(=O)CSC(=O)CCc1ccccc1
InChIInChI=1S/C13H16O3S/c1-2-16-12(14)10-17-13(15)9-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyMLHFZXJSCYDEND-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.44
Rot. Bonds6

About ethyl 2-(3-phenylpropanoylsulfanyl)acetate

ethyl 2-(3-phenylpropanoylsulfanyl)acetate (PubChem CID 175502807) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is ethyl 2-(3-phenylpropanoylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-phenylpropanoylsulfanyl)acetate
PubChem CID175502807
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Nameethyl 2-(3-phenylpropanoylsulfanyl)acetate
SMILESCCOC(=O)CSC(=O)CCc1ccccc1
InChIInChI=1S/C13H16O3S/c1-2-16-12(14)10-17-13(15)9-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyMLHFZXJSCYDEND-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
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-phenylpropanoate;propanal
CID 90891703
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
3-ethoxycarbonyl-5-phenylpent-2-enoic acid
CID 54034231
ethyl N-(3-phenylpropanoyl)carbamate
CID 141071661
S-dodecyl 3-phenylpropanethioate
CID 11493723
ethyl 2-phenylacetate
CID 7590
ethyl 3-imino-5-phenylpentanoate
CID 58878336
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 4-oxo-4-[[1-(3-phenylpropanoyl)piperidin-4-yl]amino]butanoate
CID 108566087
ethyl carbonochloridate;3-phenylpropanoic acid
CID 174421016
ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-phenylpropanoylsulfanyl)acetate?
The IUPAC name of ethyl 2-(3-phenylpropanoylsulfanyl)acetate (CID 175502807) is ethyl 2-(3-phenylpropanoylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(3-phenylpropanoylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(3-phenylpropanoylsulfanyl)acetate is CCOC(=O)CSC(=O)CCc1ccccc1.
What is the InChIKey of ethyl 2-(3-phenylpropanoylsulfanyl)acetate?
The InChIKey is MLHFZXJSCYDEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-2-16-12(14)10-17-13(15)9-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3.
What are the key properties of ethyl 2-(3-phenylpropanoylsulfanyl)acetate?
ethyl 2-(3-phenylpropanoylsulfanyl)acetate has a molecular weight of 252.33 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-phenylpropanoylsulfanyl)acetate is sourced from PubChem (CID 175502807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).