ethyl 2-acetylsulfanyl-3-phenylpropanoate

C13H16O3S — CID 11184320

IUPACethyl 2-acetylsulfanyl-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)SC(C)=O
InChIInChI=1S/C13H16O3S/c1-3-16-13(15)12(17-10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyUPMARCACLHHTCO-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.44
Rot. Bonds5

About ethyl 2-acetylsulfanyl-3-phenylpropanoate

ethyl 2-acetylsulfanyl-3-phenylpropanoate (PubChem CID 11184320) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is ethyl 2-acetylsulfanyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-acetylsulfanyl-3-phenylpropanoate
PubChem CID11184320
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Nameethyl 2-acetylsulfanyl-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)SC(C)=O
InChIInChI=1S/C13H16O3S/c1-3-16-13(15)12(17-10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyUPMARCACLHHTCO-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
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

Phenthoate
CID 17435
Phenethyl hexanoate
CID 61384
Ethyl phenylacetate
CID 7590
Isoamyl phenylacetate
CID 7600
Methyl 3-phenylpropionate
CID 7643
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Phenethyl valerate
CID 81964
Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888
6,8-Bis((phenylmethyl)thio)octanoic acid
CID 24770514
Ethyl 4-phenylbutanoate
CID 61452

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetylsulfanyl-3-phenylpropanoate?
The IUPAC name of ethyl 2-acetylsulfanyl-3-phenylpropanoate (CID 11184320) is ethyl 2-acetylsulfanyl-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-acetylsulfanyl-3-phenylpropanoate?
The canonical SMILES for ethyl 2-acetylsulfanyl-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)SC(C)=O.
What is the InChIKey of ethyl 2-acetylsulfanyl-3-phenylpropanoate?
The InChIKey is UPMARCACLHHTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-3-16-13(15)12(17-10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3.
What are the key properties of ethyl 2-acetylsulfanyl-3-phenylpropanoate?
ethyl 2-acetylsulfanyl-3-phenylpropanoate has a molecular weight of 252.33 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetylsulfanyl-3-phenylpropanoate is sourced from PubChem (CID 11184320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).