2,2-dimethyl-1,3-dithiole-4,5-dicarboxylic acid

C7H8O4S2 — CID 141210265

IUPAC2,2-dimethyl-1,3-dithiole-4,5-dicarboxylic acid
SMILESCC1(C)SC(C(=O)O)=C(C(=O)O)S1
InChIInChI=1S/C7H8O4S2/c1-7(2)12-3(5(8)9)4(13-7)6(10)11/h1-2H3,(H,8,9)(H,10,11)
InChIKeyLLSWHWYCCODEBQ-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.58
Rot. Bonds2

About 2,2-dimethyl-1,3-dithiole-4,5-dicarboxylic acid

2,2-dimethyl-1,3-dithiole-4,5-dicarboxylic acid (PubChem CID 141210265) has the molecular formula C7H8O4S2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-dithiole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-1,3-dithiole-4,5-dicarboxylic acid
PubChem CID141210265
Molecular FormulaC7H8O4S2
Molecular Weight220.27 g/mol
Exact Mass219.99
IUPAC Name2,2-dimethyl-1,3-dithiole-4,5-dicarboxylic acid
SMILESCC1(C)SC(C(=O)O)=C(C(=O)O)S1
InChIInChI=1S/C7H8O4S2/c1-7(2)12-3(5(8)9)4(13-7)6(10)11/h1-2H3,(H,8,9)(H,10,11)
InChIKeyLLSWHWYCCODEBQ-UHFFFAOYSA-N
XLogP1.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-1,3-dithiole-4,5-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Carboxy-3-methyl-5,6-dihydro-1,4-dithiin
CID 600502
1,3-Dithiole-4,5-dicarboxylic acid
CID 12245846
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
1-Sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid
CID 153963440
2-Sulfanyl-1,3-dithiole-4,5-dicarboxylic acid
CID 174868548
2-(4,5-Dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylic acid
CID 11140829
2-(4,5-Dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid
CID 15743647
2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid
CID 101406932

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,3-dithiole-4,5-dicarboxylic acid?
The IUPAC name of 2,2-dimethyl-1,3-dithiole-4,5-dicarboxylic acid (CID 141210265) is 2,2-dimethyl-1,3-dithiole-4,5-dicarboxylic acid.
What is the SMILES notation for 2,2-dimethyl-1,3-dithiole-4,5-dicarboxylic acid?
The canonical SMILES for 2,2-dimethyl-1,3-dithiole-4,5-dicarboxylic acid is CC1(C)SC(C(=O)O)=C(C(=O)O)S1.
What is the InChIKey of 2,2-dimethyl-1,3-dithiole-4,5-dicarboxylic acid?
The InChIKey is LLSWHWYCCODEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S2/c1-7(2)12-3(5(8)9)4(13-7)6(10)11/h1-2H3,(H,8,9)(H,10,11).
What are the key properties of 2,2-dimethyl-1,3-dithiole-4,5-dicarboxylic acid?
2,2-dimethyl-1,3-dithiole-4,5-dicarboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,3-dithiole-4,5-dicarboxylic acid is sourced from PubChem (CID 141210265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).