dithiole-3,3-dicarboxylic acid

C5H4O4S2 — CID 23104504

IUPACdithiole-3,3-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C=CSS1
InChIInChI=1S/C5H4O4S2/c6-3(7)5(4(8)9)1-2-10-11-5/h1-2H,(H,6,7)(H,8,9)
InChIKeyJIHZXLPSRUJQLQ-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.80
Rot. Bonds2

About dithiole-3,3-dicarboxylic acid

dithiole-3,3-dicarboxylic acid (PubChem CID 23104504) has the molecular formula C5H4O4S2 and a molecular weight of 192.22 g/mol. Its IUPAC name is dithiole-3,3-dicarboxylic acid.

Molecular Properties

Compound Namedithiole-3,3-dicarboxylic acid
PubChem CID23104504
Molecular FormulaC5H4O4S2
Molecular Weight192.22 g/mol
Exact Mass191.96
IUPAC Namedithiole-3,3-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C=CSS1
InChIInChI=1S/C5H4O4S2/c6-3(7)5(4(8)9)1-2-10-11-5/h1-2H,(H,6,7)(H,8,9)
InChIKeyJIHZXLPSRUJQLQ-UHFFFAOYSA-N
XLogP0.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dithiole-3,3-dicarboxylic acid?
The IUPAC name of dithiole-3,3-dicarboxylic acid (CID 23104504) is dithiole-3,3-dicarboxylic acid.
What is the SMILES notation for dithiole-3,3-dicarboxylic acid?
The canonical SMILES for dithiole-3,3-dicarboxylic acid is O=C(O)C1(C(=O)O)C=CSS1.
What is the InChIKey of dithiole-3,3-dicarboxylic acid?
The InChIKey is JIHZXLPSRUJQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O4S2/c6-3(7)5(4(8)9)1-2-10-11-5/h1-2H,(H,6,7)(H,8,9).
What are the key properties of dithiole-3,3-dicarboxylic acid?
dithiole-3,3-dicarboxylic acid has a molecular weight of 192.22 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dithiole-3,3-dicarboxylic acid is sourced from PubChem (CID 23104504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).