ethyl 2-(acetylsulfanylmethyl)-4-oxo-4-phenylbutanoate

C15H18O4S — CID 14116659

IUPACethyl 2-(acetylsulfanylmethyl)-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(CSC(C)=O)CC(=O)c1ccccc1
InChIInChI=1S/C15H18O4S/c1-3-19-15(18)13(10-20-11(2)16)9-14(17)12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3
InChIKeyNMKSRFWWYBEGDJ-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.72
Rot. Bonds7

About ethyl 2-(acetylsulfanylmethyl)-4-oxo-4-phenylbutanoate

ethyl 2-(acetylsulfanylmethyl)-4-oxo-4-phenylbutanoate (PubChem CID 14116659) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is ethyl 2-(acetylsulfanylmethyl)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-(acetylsulfanylmethyl)-4-oxo-4-phenylbutanoate
PubChem CID14116659
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Nameethyl 2-(acetylsulfanylmethyl)-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(CSC(C)=O)CC(=O)c1ccccc1
InChIInChI=1S/C15H18O4S/c1-3-19-15(18)13(10-20-11(2)16)9-14(17)12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3
InChIKeyNMKSRFWWYBEGDJ-UHFFFAOYSA-N
XLogP2.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(acetylsulfanylmethyl)-4-oxo-4-phenylbutanoate?
The IUPAC name of ethyl 2-(acetylsulfanylmethyl)-4-oxo-4-phenylbutanoate (CID 14116659) is ethyl 2-(acetylsulfanylmethyl)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-(acetylsulfanylmethyl)-4-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl 2-(acetylsulfanylmethyl)-4-oxo-4-phenylbutanoate is CCOC(=O)C(CSC(C)=O)CC(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(acetylsulfanylmethyl)-4-oxo-4-phenylbutanoate?
The InChIKey is NMKSRFWWYBEGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-3-19-15(18)13(10-20-11(2)16)9-14(17)12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3.
What are the key properties of ethyl 2-(acetylsulfanylmethyl)-4-oxo-4-phenylbutanoate?
ethyl 2-(acetylsulfanylmethyl)-4-oxo-4-phenylbutanoate has a molecular weight of 294.37 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(acetylsulfanylmethyl)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 14116659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).