dimethyl thiophene-2,5-dicarboxylate

C8H8O4S — CID 598246

IUPACdimethyl thiophene-2,5-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)s1
InChIInChI=1S/C8H8O4S/c1-11-7(9)5-3-4-6(13-5)8(10)12-2/h3-4H,1-2H3
InChIKeyCYUGNCLRGFKPAE-UHFFFAOYSA-N
MW200.21 g/mol
LogP1.32
Rot. Bonds2

About dimethyl thiophene-2,5-dicarboxylate

dimethyl thiophene-2,5-dicarboxylate (PubChem CID 598246) has the molecular formula C8H8O4S and a molecular weight of 200.21 g/mol. Its IUPAC name is dimethyl thiophene-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl thiophene-2,5-dicarboxylate
PubChem CID598246
Molecular FormulaC8H8O4S
Molecular Weight200.21 g/mol
Exact Mass200.01
IUPAC Namedimethyl thiophene-2,5-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)s1
InChIInChI=1S/C8H8O4S/c1-11-7(9)5-3-4-6(13-5)8(10)12-2/h3-4H,1-2H3
InChIKeyCYUGNCLRGFKPAE-UHFFFAOYSA-N
XLogP1.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl thiophene-2,5-dicarboxylate?
The IUPAC name of dimethyl thiophene-2,5-dicarboxylate (CID 598246) is dimethyl thiophene-2,5-dicarboxylate.
What is the SMILES notation for dimethyl thiophene-2,5-dicarboxylate?
The canonical SMILES for dimethyl thiophene-2,5-dicarboxylate is COC(=O)c1ccc(C(=O)OC)s1.
What is the InChIKey of dimethyl thiophene-2,5-dicarboxylate?
The InChIKey is CYUGNCLRGFKPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S/c1-11-7(9)5-3-4-6(13-5)8(10)12-2/h3-4H,1-2H3.
What are the key properties of dimethyl thiophene-2,5-dicarboxylate?
dimethyl thiophene-2,5-dicarboxylate has a molecular weight of 200.21 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl thiophene-2,5-dicarboxylate is sourced from PubChem (CID 598246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).