O-ethyl 3-oxo-2-phenylpropanethioate

C11H12O2S — CID 141219151

IUPACO-ethyl 3-oxo-2-phenylpropanethioate
SMILESCCOC(=S)C(C=O)c1ccccc1
InChIInChI=1S/C11H12O2S/c1-2-13-11(14)10(8-12)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3
InChIKeyTWBRBMDVNMOZGJ-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.33
Rot. Bonds4

About O-ethyl 3-oxo-2-phenylpropanethioate

O-ethyl 3-oxo-2-phenylpropanethioate (PubChem CID 141219151) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is O-ethyl 3-oxo-2-phenylpropanethioate.

Molecular Properties

Compound NameO-ethyl 3-oxo-2-phenylpropanethioate
PubChem CID141219151
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC NameO-ethyl 3-oxo-2-phenylpropanethioate
SMILESCCOC(=S)C(C=O)c1ccccc1
InChIInChI=1S/C11H12O2S/c1-2-13-11(14)10(8-12)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3
InChIKeyTWBRBMDVNMOZGJ-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-methylphenyl)-3-oxopropanoate
CID 13330266
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethane;ethyl 2-benzyl-3-oxopropanoate
CID 91521387
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
ethyl 2-[3-(aminomethyl)phenyl]-3-oxopropanoate
CID 174354792
ethyl 3-(dimethylamino)-2-phenylhept-4-enoate
CID 154230488
3-oxo-2-phenylpropanoate
CID 18187381
ethyl 3-benzyl-4-oxobutanoate
CID 54373110
diethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate
CID 14241585
O-ethyl 2-benzyl-4,4-dimethylpentanethioate
CID 56605697

Frequently Asked Questions

What is the IUPAC name of O-ethyl 3-oxo-2-phenylpropanethioate?
The IUPAC name of O-ethyl 3-oxo-2-phenylpropanethioate (CID 141219151) is O-ethyl 3-oxo-2-phenylpropanethioate.
What is the SMILES notation for O-ethyl 3-oxo-2-phenylpropanethioate?
The canonical SMILES for O-ethyl 3-oxo-2-phenylpropanethioate is CCOC(=S)C(C=O)c1ccccc1.
What is the InChIKey of O-ethyl 3-oxo-2-phenylpropanethioate?
The InChIKey is TWBRBMDVNMOZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-2-13-11(14)10(8-12)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3.
What are the key properties of O-ethyl 3-oxo-2-phenylpropanethioate?
O-ethyl 3-oxo-2-phenylpropanethioate has a molecular weight of 208.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 3-oxo-2-phenylpropanethioate is sourced from PubChem (CID 141219151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).