ethyl 2-(4-methylthiophen-2-yl)-2-oxoacetate

C9H10O3S — CID 66755010

IUPACethyl 2-(4-methylthiophen-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C)cs1
InChIInChI=1S/C9H10O3S/c1-3-12-9(11)8(10)7-4-6(2)5-13-7/h4-5H,3H2,1-2H3
InChIKeyNOLXMKYDOSZFDD-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.80
Rot. Bonds3

About ethyl 2-(4-methylthiophen-2-yl)-2-oxoacetate

ethyl 2-(4-methylthiophen-2-yl)-2-oxoacetate (PubChem CID 66755010) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is ethyl 2-(4-methylthiophen-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-methylthiophen-2-yl)-2-oxoacetate
PubChem CID66755010
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Nameethyl 2-(4-methylthiophen-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C)cs1
InChIInChI=1S/C9H10O3S/c1-3-12-9(11)8(10)7-4-6(2)5-13-7/h4-5H,3H2,1-2H3
InChIKeyNOLXMKYDOSZFDD-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.80
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-(4-methylthiophen-2-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-methylthiophen-2-yl)-2-oxoacetate (CID 66755010) is ethyl 2-(4-methylthiophen-2-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-methylthiophen-2-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-methylthiophen-2-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(C)cs1.
What is the InChIKey of ethyl 2-(4-methylthiophen-2-yl)-2-oxoacetate?
The InChIKey is NOLXMKYDOSZFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-3-12-9(11)8(10)7-4-6(2)5-13-7/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-methylthiophen-2-yl)-2-oxoacetate?
ethyl 2-(4-methylthiophen-2-yl)-2-oxoacetate has a molecular weight of 198.24 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylthiophen-2-yl)-2-oxoacetate is sourced from PubChem (CID 66755010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).