dimethyl 2-(1-thiophen-2-ylprop-2-enyl)propanedioate

C12H14O4S — CID 11265290

IUPACdimethyl 2-(1-thiophen-2-ylprop-2-enyl)propanedioate
SMILESC=CC(c1cccs1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H14O4S/c1-4-8(9-6-5-7-17-9)10(11(13)15-2)12(14)16-3/h4-8,10H,1H2,2-3H3
InChIKeyKIKAEFODOWCXFA-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.98
Rot. Bonds5

About dimethyl 2-(1-thiophen-2-ylprop-2-enyl)propanedioate

dimethyl 2-(1-thiophen-2-ylprop-2-enyl)propanedioate (PubChem CID 11265290) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is dimethyl 2-(1-thiophen-2-ylprop-2-enyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-thiophen-2-ylprop-2-enyl)propanedioate
PubChem CID11265290
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Namedimethyl 2-(1-thiophen-2-ylprop-2-enyl)propanedioate
SMILESC=CC(c1cccs1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H14O4S/c1-4-8(9-6-5-7-17-9)10(11(13)15-2)12(14)16-3/h4-8,10H,1H2,2-3H3
InChIKeyKIKAEFODOWCXFA-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-thiophen-2-ylprop-2-enyl)propanedioate?
The IUPAC name of dimethyl 2-(1-thiophen-2-ylprop-2-enyl)propanedioate (CID 11265290) is dimethyl 2-(1-thiophen-2-ylprop-2-enyl)propanedioate.
What is the SMILES notation for dimethyl 2-(1-thiophen-2-ylprop-2-enyl)propanedioate?
The canonical SMILES for dimethyl 2-(1-thiophen-2-ylprop-2-enyl)propanedioate is C=CC(c1cccs1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(1-thiophen-2-ylprop-2-enyl)propanedioate?
The InChIKey is KIKAEFODOWCXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-4-8(9-6-5-7-17-9)10(11(13)15-2)12(14)16-3/h4-8,10H,1H2,2-3H3.
What are the key properties of dimethyl 2-(1-thiophen-2-ylprop-2-enyl)propanedioate?
dimethyl 2-(1-thiophen-2-ylprop-2-enyl)propanedioate has a molecular weight of 254.31 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-thiophen-2-ylprop-2-enyl)propanedioate is sourced from PubChem (CID 11265290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).