2-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid

C14H16O4S6 — CID 132531307

IUPAC2-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid
SMILESCCCSC1=C(SCCC)SC(=C2SC(C(=O)O)=C(C(=O)O)S2)S1
InChIInChI=1S/C14H16O4S6/c1-3-5-19-11-12(20-6-4-2)24-14(23-11)13-21-7(9(15)16)8(22-13)10(17)18/h3-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKXTHHEHHNUOMIK-UHFFFAOYSA-N
MW440.68 g/mol
LogP5.87
Rot. Bonds8

About 2-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid

2-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid (PubChem CID 132531307) has the molecular formula C14H16O4S6 and a molecular weight of 440.68 g/mol. Its IUPAC name is 2-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid
PubChem CID132531307
Molecular FormulaC14H16O4S6
Molecular Weight440.68 g/mol
Exact Mass439.94
IUPAC Name2-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid
SMILESCCCSC1=C(SCCC)SC(=C2SC(C(=O)O)=C(C(=O)O)S2)S1
InChIInChI=1S/C14H16O4S6/c1-3-5-19-11-12(20-6-4-2)24-14(23-11)13-21-7(9(15)16)8(22-13)10(17)18/h3-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKXTHHEHHNUOMIK-UHFFFAOYSA-N
XLogP5.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.68
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid with MolForge

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Related Compounds

2-(2H-1,3-Dithiol-2-ylidene)-2H-1,3-dithiole-4,5-dicarboxylic acid
CID 19875612
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-Dicarboxy-1,3-dithiol-2-yl)-1,3-dithiole-4,5-dicarboxylic acid
CID 129190532
5-[3-[[5-Carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid
CID 9986812
5-[2-[[5-Carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid
CID 10349205
5-[4-[[5-Carboxy-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]butylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylic acid
CID 10484603
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-(5,6-Dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid
CID 15743649
2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiole-4,5-dicarboxylic acid
CID 15743651

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid?
The IUPAC name of 2-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid (CID 132531307) is 2-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid.
What is the SMILES notation for 2-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid?
The canonical SMILES for 2-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid is CCCSC1=C(SCCC)SC(=C2SC(C(=O)O)=C(C(=O)O)S2)S1.
What is the InChIKey of 2-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid?
The InChIKey is KXTHHEHHNUOMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S6/c1-3-5-19-11-12(20-6-4-2)24-14(23-11)13-21-7(9(15)16)8(22-13)10(17)18/h3-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid?
2-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid has a molecular weight of 440.68 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid is sourced from PubChem (CID 132531307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).