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

C10H10O2S4 — CID 11140829

IUPAC2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylic acid
SMILESCC1=C(C)SC(=C2SC(C)=C(C(=O)O)S2)S1
InChIInChI=1S/C10H10O2S4/c1-4-5(2)14-9(13-4)10-15-6(3)7(16-10)8(11)12/h1-3H3,(H,11,12)
InChIKeyJGUWRQNXCLQOMC-UHFFFAOYSA-N
MW290.46 g/mol
LogP4.64
Rot. Bonds1

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

2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylic acid (PubChem CID 11140829) has the molecular formula C10H10O2S4 and a molecular weight of 290.46 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylic acid
PubChem CID11140829
Molecular FormulaC10H10O2S4
Molecular Weight290.46 g/mol
Exact Mass289.96
IUPAC Name2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylic acid
SMILESCC1=C(C)SC(=C2SC(C)=C(C(=O)O)S2)S1
InChIInChI=1S/C10H10O2S4/c1-4-5(2)14-9(13-4)10-15-6(3)7(16-10)8(11)12/h1-3H3,(H,11,12)
InChIKeyJGUWRQNXCLQOMC-UHFFFAOYSA-N
XLogP4.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,5-Dicarboxy-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid
CID 12261363
5-Methylsulfanyl-2-(4-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid
CID 123729604
2-(4,5-Dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid
CID 13257105
1,1-Diethyl-2-oxo-1,3-dithiole-4,5-dicarboxylic acid
CID 88752927
2,2-Dimethyl-1,3-dithiole-4,5-dicarboxylic acid
CID 141210265
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
2-[4,5-Bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid
CID 132531307

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylic acid?
The IUPAC name of 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylic acid (CID 11140829) is 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylic acid.
What is the SMILES notation for 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylic acid?
The canonical SMILES for 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylic acid is CC1=C(C)SC(=C2SC(C)=C(C(=O)O)S2)S1.
What is the InChIKey of 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylic acid?
The InChIKey is JGUWRQNXCLQOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S4/c1-4-5(2)14-9(13-4)10-15-6(3)7(16-10)8(11)12/h1-3H3,(H,11,12).
What are the key properties of 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylic acid?
2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylic acid has a molecular weight of 290.46 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylic acid is sourced from PubChem (CID 11140829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).