2,5-dihydrothiophene-3,4-dicarboxylic acid

C6H6O4S — CID 13452321

IUPAC2,5-dihydrothiophene-3,4-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)CSC1
InChIInChI=1S/C6H6O4S/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H2,(H,7,8)(H,9,10)
InChIKeyJNCDNHOVNQOIEI-UHFFFAOYSA-N
MW174.18 g/mol
LogP0.20
Rot. Bonds2

About 2,5-dihydrothiophene-3,4-dicarboxylic acid

2,5-dihydrothiophene-3,4-dicarboxylic acid (PubChem CID 13452321) has the molecular formula C6H6O4S and a molecular weight of 174.18 g/mol. Its IUPAC name is 2,5-dihydrothiophene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name2,5-dihydrothiophene-3,4-dicarboxylic acid
PubChem CID13452321
Molecular FormulaC6H6O4S
Molecular Weight174.18 g/mol
Exact Mass174.00
IUPAC Name2,5-dihydrothiophene-3,4-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)CSC1
InChIInChI=1S/C6H6O4S/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H2,(H,7,8)(H,9,10)
InChIKeyJNCDNHOVNQOIEI-UHFFFAOYSA-N
XLogP0.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydrothiophene-3,4-dicarboxylic acid?
The IUPAC name of 2,5-dihydrothiophene-3,4-dicarboxylic acid (CID 13452321) is 2,5-dihydrothiophene-3,4-dicarboxylic acid.
What is the SMILES notation for 2,5-dihydrothiophene-3,4-dicarboxylic acid?
The canonical SMILES for 2,5-dihydrothiophene-3,4-dicarboxylic acid is O=C(O)C1=C(C(=O)O)CSC1.
What is the InChIKey of 2,5-dihydrothiophene-3,4-dicarboxylic acid?
The InChIKey is JNCDNHOVNQOIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H2,(H,7,8)(H,9,10).
What are the key properties of 2,5-dihydrothiophene-3,4-dicarboxylic acid?
2,5-dihydrothiophene-3,4-dicarboxylic acid has a molecular weight of 174.18 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydrothiophene-3,4-dicarboxylic acid is sourced from PubChem (CID 13452321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).