ethyl 2-oxo-2-[4-(thietan-3-yl)phenyl]acetate

C13H14O3S — CID 117379279

IUPACethyl 2-oxo-2-[4-(thietan-3-yl)phenyl]acetate
SMILESCCOC(=O)C(=O)c1ccc(C2CSC2)cc1
InChIInChI=1S/C13H14O3S/c1-2-16-13(15)12(14)10-5-3-9(4-6-10)11-7-17-8-11/h3-6,11H,2,7-8H2,1H3
InChIKeyWEISITUZJSKART-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.26
Rot. Bonds4

About ethyl 2-oxo-2-[4-(thietan-3-yl)phenyl]acetate

ethyl 2-oxo-2-[4-(thietan-3-yl)phenyl]acetate (PubChem CID 117379279) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl 2-oxo-2-[4-(thietan-3-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[4-(thietan-3-yl)phenyl]acetate
PubChem CID117379279
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Nameethyl 2-oxo-2-[4-(thietan-3-yl)phenyl]acetate
SMILESCCOC(=O)C(=O)c1ccc(C2CSC2)cc1
InChIInChI=1S/C13H14O3S/c1-2-16-13(15)12(14)10-5-3-9(4-6-10)11-7-17-8-11/h3-6,11H,2,7-8H2,1H3
InChIKeyWEISITUZJSKART-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(4-methylcyclohexyl)phenyl]-2-oxoacetate
CID 117438595
ethyl 2-oxo-2-(4-piperidin-4-ylphenyl)acetate
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ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-oxo-2-(4-propylphenyl)acetate
CID 2758899
ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate
CID 58229031
ethyl 2-(4-cyclohexyl-3-hydroxyphenyl)-2-oxoacetate
CID 20515140
ethyl 2-[4-[(1-methoxycyclopropyl)methyl]phenyl]-2-oxoacetate
CID 117108894
ethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate
CID 56949853
ethyl 2-(6-hydroxynaphthalen-2-yl)-2-oxoacetate
CID 53231119
ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate
CID 117344546
ethyl 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetate
CID 55017437

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[4-(thietan-3-yl)phenyl]acetate?
The IUPAC name of ethyl 2-oxo-2-[4-(thietan-3-yl)phenyl]acetate (CID 117379279) is ethyl 2-oxo-2-[4-(thietan-3-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[4-(thietan-3-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-oxo-2-[4-(thietan-3-yl)phenyl]acetate is CCOC(=O)C(=O)c1ccc(C2CSC2)cc1.
What is the InChIKey of ethyl 2-oxo-2-[4-(thietan-3-yl)phenyl]acetate?
The InChIKey is WEISITUZJSKART-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-2-16-13(15)12(14)10-5-3-9(4-6-10)11-7-17-8-11/h3-6,11H,2,7-8H2,1H3.
What are the key properties of ethyl 2-oxo-2-[4-(thietan-3-yl)phenyl]acetate?
ethyl 2-oxo-2-[4-(thietan-3-yl)phenyl]acetate has a molecular weight of 250.32 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[4-(thietan-3-yl)phenyl]acetate is sourced from PubChem (CID 117379279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).