dimethyl (2E)-2-(thiophen-2-ylmethylidene)butanedioate

C11H12O4S — CID 11107460

IUPACdimethyl (2E)-2-(thiophen-2-ylmethylidene)butanedioate
SMILESCOC(=O)C/C(=C\c1cccs1)C(=O)OC
InChIInChI=1S/C11H12O4S/c1-14-10(12)7-8(11(13)15-2)6-9-4-3-5-16-9/h3-6H,7H2,1-2H3/b8-6+
InChIKeyVDNKLVLEZFFBKU-SOFGYWHQSA-N
MW240.28 g/mol
LogP1.87
Rot. Bonds4

About dimethyl (2E)-2-(thiophen-2-ylmethylidene)butanedioate

dimethyl (2E)-2-(thiophen-2-ylmethylidene)butanedioate (PubChem CID 11107460) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is dimethyl (2E)-2-(thiophen-2-ylmethylidene)butanedioate.

Molecular Properties

Compound Namedimethyl (2E)-2-(thiophen-2-ylmethylidene)butanedioate
PubChem CID11107460
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Namedimethyl (2E)-2-(thiophen-2-ylmethylidene)butanedioate
SMILESCOC(=O)C/C(=C\c1cccs1)C(=O)OC
InChIInChI=1S/C11H12O4S/c1-14-10(12)7-8(11(13)15-2)6-9-4-3-5-16-9/h3-6H,7H2,1-2H3/b8-6+
InChIKeyVDNKLVLEZFFBKU-SOFGYWHQSA-N
XLogP1.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-2-(thiophen-2-ylmethylidene)butanedioate?
The IUPAC name of dimethyl (2E)-2-(thiophen-2-ylmethylidene)butanedioate (CID 11107460) is dimethyl (2E)-2-(thiophen-2-ylmethylidene)butanedioate.
What is the SMILES notation for dimethyl (2E)-2-(thiophen-2-ylmethylidene)butanedioate?
The canonical SMILES for dimethyl (2E)-2-(thiophen-2-ylmethylidene)butanedioate is COC(=O)C/C(=C\c1cccs1)C(=O)OC.
What is the InChIKey of dimethyl (2E)-2-(thiophen-2-ylmethylidene)butanedioate?
The InChIKey is VDNKLVLEZFFBKU-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H12O4S/c1-14-10(12)7-8(11(13)15-2)6-9-4-3-5-16-9/h3-6H,7H2,1-2H3/b8-6+.
What are the key properties of dimethyl (2E)-2-(thiophen-2-ylmethylidene)butanedioate?
dimethyl (2E)-2-(thiophen-2-ylmethylidene)butanedioate has a molecular weight of 240.28 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-2-(thiophen-2-ylmethylidene)butanedioate is sourced from PubChem (CID 11107460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).