methyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate

C10H10O3S — CID 67842842

IUPACmethyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate
SMILESCOC(=O)/C(=C\c1cccs1)C(C)=O
InChIInChI=1S/C10H10O3S/c1-7(11)9(10(12)13-2)6-8-4-3-5-14-8/h3-6H,1-2H3/b9-6-
InChIKeyXFNYIZNTVJXDQI-TWGQIWQCSA-N
MW210.25 g/mol
LogP1.89
Rot. Bonds3

About methyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate

methyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate (PubChem CID 67842842) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is methyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate.

Molecular Properties

Compound Namemethyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate
PubChem CID67842842
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Namemethyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate
SMILESCOC(=O)/C(=C\c1cccs1)C(C)=O
InChIInChI=1S/C10H10O3S/c1-7(11)9(10(12)13-2)6-8-4-3-5-14-8/h3-6H,1-2H3/b9-6-
InChIKeyXFNYIZNTVJXDQI-TWGQIWQCSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate?
The IUPAC name of methyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate (CID 67842842) is methyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate.
What is the SMILES notation for methyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate?
The canonical SMILES for methyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate is COC(=O)/C(=C\c1cccs1)C(C)=O.
What is the InChIKey of methyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate?
The InChIKey is XFNYIZNTVJXDQI-TWGQIWQCSA-N. The full InChI is InChI=1S/C10H10O3S/c1-7(11)9(10(12)13-2)6-8-4-3-5-14-8/h3-6H,1-2H3/b9-6-.
What are the key properties of methyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate?
methyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate has a molecular weight of 210.25 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate is sourced from PubChem (CID 67842842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).