ethyl 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-oxoacetate

C13H14O4S — CID 117419730

IUPACethyl 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc2c1OC(C)(C)S2
InChIInChI=1S/C13H14O4S/c1-4-16-12(15)10(14)8-6-5-7-9-11(8)17-13(2,3)18-9/h5-7H,4H2,1-3H3
InChIKeyRERIIKDJCSYIJD-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.65
Rot. Bonds3

About ethyl 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-oxoacetate

ethyl 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-oxoacetate (PubChem CID 117419730) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-oxoacetate
PubChem CID117419730
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Nameethyl 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc2c1OC(C)(C)S2
InChIInChI=1S/C13H14O4S/c1-4-16-12(15)10(14)8-6-5-7-9-11(8)17-13(2,3)18-9/h5-7H,4H2,1-3H3
InChIKeyRERIIKDJCSYIJD-UHFFFAOYSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,3-dihydro-1-benzothiophen-4-yl)-2-oxoacetate
CID 117345026
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate
CID 117378467
ethyl 2-(2-methoxy-3-methylphenyl)-2-oxoacetate
CID 117317826
2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)ethanol
CID 117300717
ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate
CID 117466629
ethyl 2-(3-bromo-2H-indazol-7-yl)-2-oxoacetate
CID 117478350
ethyl 2-oxo-2-(2-oxo-1,3-benzoxathiol-7-yl)acetate
CID 117383260
ethyl 2-(1-benzofuran-7-yl)-2-oxoacetate
CID 117310588
ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
CID 174607647
2-[1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid
CID 117415580
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate
CID 91658528

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-oxoacetate (CID 117419730) is ethyl 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cccc2c1OC(C)(C)S2.
What is the InChIKey of ethyl 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-oxoacetate?
The InChIKey is RERIIKDJCSYIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-4-16-12(15)10(14)8-6-5-7-9-11(8)17-13(2,3)18-9/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-oxoacetate?
ethyl 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-oxoacetate has a molecular weight of 266.32 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-2-oxoacetate is sourced from PubChem (CID 117419730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).