2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid

C12H6O4S4 — CID 16750684

IUPAC2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)SC(=C2Sc3ccccc3S2)S1
InChIInChI=1S/C12H6O4S4/c13-9(14)7-8(10(15)16)20-12(19-7)11-17-5-3-1-2-4-6(5)18-11/h1-4H,(H,13,14)(H,15,16)
InChIKeyWHDFECMEEWBQED-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.87
Rot. Bonds2

About 2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid

2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid (PubChem CID 16750684) has the molecular formula C12H6O4S4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid
PubChem CID16750684
Molecular FormulaC12H6O4S4
Molecular Weight342.44 g/mol
Exact Mass341.91
IUPAC Name2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)SC(=C2Sc3ccccc3S2)S1
InChIInChI=1S/C12H6O4S4/c13-9(14)7-8(10(15)16)20-12(19-7)11-17-5-3-1-2-4-6(5)18-11/h1-4H,(H,13,14)(H,15,16)
InChIKeyWHDFECMEEWBQED-UHFFFAOYSA-N
XLogP3.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid?
The IUPAC name of 2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid (CID 16750684) is 2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid.
What is the SMILES notation for 2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid?
The canonical SMILES for 2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid is O=C(O)C1=C(C(=O)O)SC(=C2Sc3ccccc3S2)S1.
What is the InChIKey of 2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid?
The InChIKey is WHDFECMEEWBQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6O4S4/c13-9(14)7-8(10(15)16)20-12(19-7)11-17-5-3-1-2-4-6(5)18-11/h1-4H,(H,13,14)(H,15,16).
What are the key properties of 2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid?
2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid has a molecular weight of 342.44 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid is sourced from PubChem (CID 16750684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).