dipotassium;2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

C12H4K2O4S4 — CID 16750685

IUPACdipotassium;2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESO=C([O-])C1=C(C(=O)[O-])SC(=C2Sc3ccccc3S2)S1.[K+].[K+]
InChIInChI=1S/C12H6O4S4.2K/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);;/q;2*+1/p-2
InChIKeyQDTLBNRNXXJZCQ-UHFFFAOYSA-L
MW418.62 g/mol
LogP-4.79
Rot. Bonds2

About dipotassium;2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

dipotassium;2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 16750685) has the molecular formula C12H4K2O4S4 and a molecular weight of 418.62 g/mol. Its IUPAC name is dipotassium;2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedipotassium;2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID16750685
Molecular FormulaC12H4K2O4S4
Molecular Weight418.62 g/mol
Exact Mass417.83
IUPAC Namedipotassium;2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESO=C([O-])C1=C(C(=O)[O-])SC(=C2Sc3ccccc3S2)S1.[K+].[K+]
InChIInChI=1S/C12H6O4S4.2K/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);;/q;2*+1/p-2
InChIKeyQDTLBNRNXXJZCQ-UHFFFAOYSA-L
XLogP-4.79
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 5-4.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dipotassium;2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dipotassium;2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 16750685) is dipotassium;2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dipotassium;2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dipotassium;2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is O=C([O-])C1=C(C(=O)[O-])SC(=C2Sc3ccccc3S2)S1.[K+].[K+].
What is the InChIKey of dipotassium;2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is QDTLBNRNXXJZCQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H6O4S4.2K/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);;/q;2*+1/p-2.
What are the key properties of dipotassium;2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dipotassium;2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 418.62 g/mol, XLogP of -4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 16750685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).