ethyl 3-oxo-4-phenylsulfanylbutanoate

C12H14O3S — CID 11107407

IUPACethyl 3-oxo-4-phenylsulfanylbutanoate
SMILESCCOC(=O)CC(=O)CSc1ccccc1
InChIInChI=1S/C12H14O3S/c1-2-15-12(14)8-10(13)9-16-11-6-4-3-5-7-11/h3-7H,2,8-9H2,1H3
InChIKeyLLGOMIPFKKCDSD-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.30
Rot. Bonds6

About ethyl 3-oxo-4-phenylsulfanylbutanoate

ethyl 3-oxo-4-phenylsulfanylbutanoate (PubChem CID 11107407) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is ethyl 3-oxo-4-phenylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-phenylsulfanylbutanoate
PubChem CID11107407
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Nameethyl 3-oxo-4-phenylsulfanylbutanoate
SMILESCCOC(=O)CC(=O)CSc1ccccc1
InChIInChI=1S/C12H14O3S/c1-2-15-12(14)8-10(13)9-16-11-6-4-3-5-7-11/h3-7H,2,8-9H2,1H3
InChIKeyLLGOMIPFKKCDSD-UHFFFAOYSA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

17277-58-6
CID 123375
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl Fluoro(phenylthio)acetate
CID 11148583
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Methyl-4-(phenylthio)butanoate
CID 12718409
Methyl 3-(phenylthio)isobutyrate
CID 94772
Ethyl 4-(4-fluorophenyl)sulfanyl-3-oxo-butanoate
CID 49776860
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
(Phenylthio)acetic acid, propyl ester
CID 177292
2-(Phenylsulfanyl)butanoic acid
CID 10375436
Succinic acid, (phenylthio)-, dimethyl ester
CID 13075157

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-phenylsulfanylbutanoate?
The IUPAC name of ethyl 3-oxo-4-phenylsulfanylbutanoate (CID 11107407) is ethyl 3-oxo-4-phenylsulfanylbutanoate.
What is the SMILES notation for ethyl 3-oxo-4-phenylsulfanylbutanoate?
The canonical SMILES for ethyl 3-oxo-4-phenylsulfanylbutanoate is CCOC(=O)CC(=O)CSc1ccccc1.
What is the InChIKey of ethyl 3-oxo-4-phenylsulfanylbutanoate?
The InChIKey is LLGOMIPFKKCDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-2-15-12(14)8-10(13)9-16-11-6-4-3-5-7-11/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 3-oxo-4-phenylsulfanylbutanoate?
ethyl 3-oxo-4-phenylsulfanylbutanoate has a molecular weight of 238.31 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-phenylsulfanylbutanoate is sourced from PubChem (CID 11107407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).