ethyl 2-(2,5-dimethylthiophen-3-yl)-2-oxoacetate

C10H12O3S — CID 14452582

IUPACethyl 2-(2,5-dimethylthiophen-3-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C)sc1C
InChIInChI=1S/C10H12O3S/c1-4-13-10(12)9(11)8-5-6(2)14-7(8)3/h5H,4H2,1-3H3
InChIKeyXALDUAUTMGZSQG-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.11
Rot. Bonds3

About ethyl 2-(2,5-dimethylthiophen-3-yl)-2-oxoacetate

ethyl 2-(2,5-dimethylthiophen-3-yl)-2-oxoacetate (PubChem CID 14452582) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is ethyl 2-(2,5-dimethylthiophen-3-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2,5-dimethylthiophen-3-yl)-2-oxoacetate
PubChem CID14452582
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Nameethyl 2-(2,5-dimethylthiophen-3-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C)sc1C
InChIInChI=1S/C10H12O3S/c1-4-13-10(12)9(11)8-5-6(2)14-7(8)3/h5H,4H2,1-3H3
InChIKeyXALDUAUTMGZSQG-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dimethylthiophen-3-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2,5-dimethylthiophen-3-yl)-2-oxoacetate (CID 14452582) is ethyl 2-(2,5-dimethylthiophen-3-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2,5-dimethylthiophen-3-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2,5-dimethylthiophen-3-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(C)sc1C.
What is the InChIKey of ethyl 2-(2,5-dimethylthiophen-3-yl)-2-oxoacetate?
The InChIKey is XALDUAUTMGZSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-4-13-10(12)9(11)8-5-6(2)14-7(8)3/h5H,4H2,1-3H3.
What are the key properties of ethyl 2-(2,5-dimethylthiophen-3-yl)-2-oxoacetate?
ethyl 2-(2,5-dimethylthiophen-3-yl)-2-oxoacetate has a molecular weight of 212.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dimethylthiophen-3-yl)-2-oxoacetate is sourced from PubChem (CID 14452582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).