5-sulfanylthiophene-2,3,4-tricarboxylic acid

C7H4O6S2 — CID 139909687

IUPAC5-sulfanylthiophene-2,3,4-tricarboxylic acid
SMILESO=C(O)c1sc(S)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C7H4O6S2/c8-4(9)1-2(5(10)11)7(14)15-3(1)6(12)13/h14H,(H,8,9)(H,10,11)(H,12,13)
InChIKeyZPEUQYKIKIEBHY-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.13
Rot. Bonds3

About 5-sulfanylthiophene-2,3,4-tricarboxylic acid

5-sulfanylthiophene-2,3,4-tricarboxylic acid (PubChem CID 139909687) has the molecular formula C7H4O6S2 and a molecular weight of 248.24 g/mol. Its IUPAC name is 5-sulfanylthiophene-2,3,4-tricarboxylic acid.

Molecular Properties

Compound Name5-sulfanylthiophene-2,3,4-tricarboxylic acid
PubChem CID139909687
Molecular FormulaC7H4O6S2
Molecular Weight248.24 g/mol
Exact Mass247.94
IUPAC Name5-sulfanylthiophene-2,3,4-tricarboxylic acid
SMILESO=C(O)c1sc(S)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C7H4O6S2/c8-4(9)1-2(5(10)11)7(14)15-3(1)6(12)13/h14H,(H,8,9)(H,10,11)(H,12,13)
InChIKeyZPEUQYKIKIEBHY-UHFFFAOYSA-N
XLogP1.13
TPSA111.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-sulfanylthiophene-2,3,4-tricarboxylic acid?
The IUPAC name of 5-sulfanylthiophene-2,3,4-tricarboxylic acid (CID 139909687) is 5-sulfanylthiophene-2,3,4-tricarboxylic acid.
What is the SMILES notation for 5-sulfanylthiophene-2,3,4-tricarboxylic acid?
The canonical SMILES for 5-sulfanylthiophene-2,3,4-tricarboxylic acid is O=C(O)c1sc(S)c(C(=O)O)c1C(=O)O.
What is the InChIKey of 5-sulfanylthiophene-2,3,4-tricarboxylic acid?
The InChIKey is ZPEUQYKIKIEBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4O6S2/c8-4(9)1-2(5(10)11)7(14)15-3(1)6(12)13/h14H,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 5-sulfanylthiophene-2,3,4-tricarboxylic acid?
5-sulfanylthiophene-2,3,4-tricarboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 1.13, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylthiophene-2,3,4-tricarboxylic acid is sourced from PubChem (CID 139909687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).