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

C10H8O4S4 — CID 15743647

IUPAC2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid
SMILESCC1=C(C)SC(=C2SC(C(=O)O)=C(C(=O)O)S2)S1
InChIInChI=1S/C10H8O4S4/c1-3-4(2)16-9(15-3)10-17-5(7(11)12)6(18-10)8(13)14/h1-2H3,(H,11,12)(H,13,14)
InChIKeyCXRLBUFXFJOMRL-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.71
Rot. Bonds2

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

2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid (PubChem CID 15743647) has the molecular formula C10H8O4S4 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid
PubChem CID15743647
Molecular FormulaC10H8O4S4
Molecular Weight320.44 g/mol
Exact Mass319.93
IUPAC Name2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid
SMILESCC1=C(C)SC(=C2SC(C(=O)O)=C(C(=O)O)S2)S1
InChIInChI=1S/C10H8O4S4/c1-3-4(2)16-9(15-3)10-17-5(7(11)12)6(18-10)8(13)14/h1-2H3,(H,11,12)(H,13,14)
InChIKeyCXRLBUFXFJOMRL-UHFFFAOYSA-N
XLogP3.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,5-Dicarboxy-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid
CID 12261363
2-(2H-1,3-Dithiol-2-ylidene)-2H-1,3-dithiole-4,5-dicarboxylic acid
CID 19875612
1,1-Dimethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid
CID 88031462
1,1-Diethyl-2-oxo-1,3-dithiole-4,5-dicarboxylic acid
CID 88752927
1,1-Diethyl-2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid
CID 88758780
2-Oxo-1,1-di(propan-2-yl)-1,3-dithiole-4,5-dicarboxylic acid
CID 88767848
2-(4,5-Diformyloxy-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylic acid
CID 89503769
2-(4,5-Dicarboxy-1,3-dithiol-2-yl)-1,3-dithiole-4,5-dicarboxylic acid
CID 129190532
2,2-Dimethyl-1,3-dithiole-4,5-dicarboxylic acid
CID 141210265
2-(4,5-Dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylic acid
CID 11140829
Dimethyl 2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 15397176
Dimethyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 15397177

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid?
The IUPAC name of 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid (CID 15743647) is 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid.
What is the SMILES notation for 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid?
The canonical SMILES for 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid is CC1=C(C)SC(=C2SC(C(=O)O)=C(C(=O)O)S2)S1.
What is the InChIKey of 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid?
The InChIKey is CXRLBUFXFJOMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4S4/c1-3-4(2)16-9(15-3)10-17-5(7(11)12)6(18-10)8(13)14/h1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid?
2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid has a molecular weight of 320.44 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid is sourced from PubChem (CID 15743647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).