dimethyl 2,5-dihydrothiophene-3,4-dicarboxylate

C8H10O4S — CID 13452322

IUPACdimethyl 2,5-dihydrothiophene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CSC1
InChIInChI=1S/C8H10O4S/c1-11-7(9)5-3-13-4-6(5)8(10)12-2/h3-4H2,1-2H3
InChIKeyANLNRQBDRRYNLU-UHFFFAOYSA-N
MW202.23 g/mol
LogP0.38
Rot. Bonds2

About dimethyl 2,5-dihydrothiophene-3,4-dicarboxylate

dimethyl 2,5-dihydrothiophene-3,4-dicarboxylate (PubChem CID 13452322) has the molecular formula C8H10O4S and a molecular weight of 202.23 g/mol. Its IUPAC name is dimethyl 2,5-dihydrothiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-dihydrothiophene-3,4-dicarboxylate
PubChem CID13452322
Molecular FormulaC8H10O4S
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC Namedimethyl 2,5-dihydrothiophene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CSC1
InChIInChI=1S/C8H10O4S/c1-11-7(9)5-3-13-4-6(5)8(10)12-2/h3-4H2,1-2H3
InChIKeyANLNRQBDRRYNLU-UHFFFAOYSA-N
XLogP0.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-dihydrothiophene-3,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-dihydrothiophene-3,4-dicarboxylate (CID 13452322) is dimethyl 2,5-dihydrothiophene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-dihydrothiophene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-dihydrothiophene-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)CSC1.
What is the InChIKey of dimethyl 2,5-dihydrothiophene-3,4-dicarboxylate?
The InChIKey is ANLNRQBDRRYNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S/c1-11-7(9)5-3-13-4-6(5)8(10)12-2/h3-4H2,1-2H3.
What are the key properties of dimethyl 2,5-dihydrothiophene-3,4-dicarboxylate?
dimethyl 2,5-dihydrothiophene-3,4-dicarboxylate has a molecular weight of 202.23 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-dihydrothiophene-3,4-dicarboxylate is sourced from PubChem (CID 13452322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).