methyl 2-oxo-2-thiophen-2-ylacetate

C7H6O3S — CID 11217486

IUPACmethyl 2-oxo-2-thiophen-2-ylacetate
SMILESCOC(=O)C(=O)c1cccs1
InChIInChI=1S/C7H6O3S/c1-10-7(9)6(8)5-3-2-4-11-5/h2-4H,1H3
InChIKeyTWMBHJJCUUXOKM-UHFFFAOYSA-N
MW170.19 g/mol
LogP1.10
Rot. Bonds2

About methyl 2-oxo-2-thiophen-2-ylacetate

methyl 2-oxo-2-thiophen-2-ylacetate (PubChem CID 11217486) has the molecular formula C7H6O3S and a molecular weight of 170.19 g/mol. Its IUPAC name is methyl 2-oxo-2-thiophen-2-ylacetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-thiophen-2-ylacetate
PubChem CID11217486
Molecular FormulaC7H6O3S
Molecular Weight170.19 g/mol
Exact Mass170.00
IUPAC Namemethyl 2-oxo-2-thiophen-2-ylacetate
SMILESCOC(=O)C(=O)c1cccs1
InChIInChI=1S/C7H6O3S/c1-10-7(9)6(8)5-3-2-4-11-5/h2-4H,1H3
InChIKeyTWMBHJJCUUXOKM-UHFFFAOYSA-N
XLogP1.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 51.10
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

2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one
CID 131801030
methyl (2E)-2-[(2-methylpropan-2-yl)oxyimino]-2-thiophen-2-ylacetate
CID 22628599
N-(2-methoxyphenyl)-2-oxo-2-thiophen-2-ylacetamide
CID 82121621
methyl (E)-3-(dimethylamino)-2-(thiophene-2-carbonylamino)prop-2-enoate
CID 6116653
1-phenyl-2-thiophen-2-ylethane-1,2-dione
CID 2175267
methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate
CID 12533385
methyl 2-amino-3-(thiophene-2-carbonylamino)propanoate
CID 22661369
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
methyl 2-(thiophene-2-carbonylamino)propanoate
CID 531387
2-(2-methoxyethoxy)ethyl thiophene-2-carboxylate
CID 174814348
methylcarbamoyl thiophene-2-carboxylate
CID 143396062
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-thiophen-2-ylbutan-1-one
CID 104563857

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-thiophen-2-ylacetate?
The IUPAC name of methyl 2-oxo-2-thiophen-2-ylacetate (CID 11217486) is methyl 2-oxo-2-thiophen-2-ylacetate.
What is the SMILES notation for methyl 2-oxo-2-thiophen-2-ylacetate?
The canonical SMILES for methyl 2-oxo-2-thiophen-2-ylacetate is COC(=O)C(=O)c1cccs1.
What is the InChIKey of methyl 2-oxo-2-thiophen-2-ylacetate?
The InChIKey is TWMBHJJCUUXOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3S/c1-10-7(9)6(8)5-3-2-4-11-5/h2-4H,1H3.
What are the key properties of methyl 2-oxo-2-thiophen-2-ylacetate?
methyl 2-oxo-2-thiophen-2-ylacetate has a molecular weight of 170.19 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-thiophen-2-ylacetate is sourced from PubChem (CID 11217486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).