diethyl 2-(thiophen-2-ylmethyl)propanedioate

C12H16O4S — CID 14952882

IUPACdiethyl 2-(thiophen-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(Cc1cccs1)C(=O)OCC
InChIInChI=1S/C12H16O4S/c1-3-15-11(13)10(12(14)16-4-2)8-9-6-5-7-17-9/h5-7,10H,3-4,8H2,1-2H3
InChIKeyYUIMZHKEFMSQNA-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.03
Rot. Bonds6

About diethyl 2-(thiophen-2-ylmethyl)propanedioate

diethyl 2-(thiophen-2-ylmethyl)propanedioate (PubChem CID 14952882) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is diethyl 2-(thiophen-2-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(thiophen-2-ylmethyl)propanedioate
PubChem CID14952882
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Namediethyl 2-(thiophen-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(Cc1cccs1)C(=O)OCC
InChIInChI=1S/C12H16O4S/c1-3-15-11(13)10(12(14)16-4-2)8-9-6-5-7-17-9/h5-7,10H,3-4,8H2,1-2H3
InChIKeyYUIMZHKEFMSQNA-UHFFFAOYSA-N
XLogP2.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(thiophen-2-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-(thiophen-2-ylmethyl)propanedioate (CID 14952882) is diethyl 2-(thiophen-2-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-(thiophen-2-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-(thiophen-2-ylmethyl)propanedioate is CCOC(=O)C(Cc1cccs1)C(=O)OCC.
What is the InChIKey of diethyl 2-(thiophen-2-ylmethyl)propanedioate?
The InChIKey is YUIMZHKEFMSQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-3-15-11(13)10(12(14)16-4-2)8-9-6-5-7-17-9/h5-7,10H,3-4,8H2,1-2H3.
What are the key properties of diethyl 2-(thiophen-2-ylmethyl)propanedioate?
diethyl 2-(thiophen-2-ylmethyl)propanedioate has a molecular weight of 256.32 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(thiophen-2-ylmethyl)propanedioate is sourced from PubChem (CID 14952882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).