ethyl 3-oxo-2-phenylsulfanylbutanoate

C12H14O3S — CID 11322376

IUPACethyl 3-oxo-2-phenylsulfanylbutanoate
SMILESCCOC(=O)C(Sc1ccccc1)C(C)=O
InChIInChI=1S/C12H14O3S/c1-3-15-12(14)11(9(2)13)16-10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3
InChIKeyBSVDROJBPIAHQN-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.30
Rot. Bonds5

About ethyl 3-oxo-2-phenylsulfanylbutanoate

ethyl 3-oxo-2-phenylsulfanylbutanoate (PubChem CID 11322376) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is ethyl 3-oxo-2-phenylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-phenylsulfanylbutanoate
PubChem CID11322376
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Nameethyl 3-oxo-2-phenylsulfanylbutanoate
SMILESCCOC(=O)C(Sc1ccccc1)C(C)=O
InChIInChI=1S/C12H14O3S/c1-3-15-12(14)11(9(2)13)16-10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3
InChIKeyBSVDROJBPIAHQN-UHFFFAOYSA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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-2-phenylsulfanylbutanoate?
The IUPAC name of ethyl 3-oxo-2-phenylsulfanylbutanoate (CID 11322376) is ethyl 3-oxo-2-phenylsulfanylbutanoate.
What is the SMILES notation for ethyl 3-oxo-2-phenylsulfanylbutanoate?
The canonical SMILES for ethyl 3-oxo-2-phenylsulfanylbutanoate is CCOC(=O)C(Sc1ccccc1)C(C)=O.
What is the InChIKey of ethyl 3-oxo-2-phenylsulfanylbutanoate?
The InChIKey is BSVDROJBPIAHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-3-15-12(14)11(9(2)13)16-10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3.
What are the key properties of ethyl 3-oxo-2-phenylsulfanylbutanoate?
ethyl 3-oxo-2-phenylsulfanylbutanoate has a molecular weight of 238.31 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-phenylsulfanylbutanoate is sourced from PubChem (CID 11322376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).