4-[[2,6-bis(dicyanomethylidene)-8-(4-sulfobutoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]butane-1-sulfonic acid

C22H18N4O8S6 — CID 25190021

IUPAC4-[[2,6-bis(dicyanomethylidene)-8-(4-sulfobutoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]butane-1-sulfonic acid
SMILESN#CC(C#N)=C1Sc2c(OCCCCS(=O)(=O)O)c3c(c(OCCCCS(=O)(=O)O)c2S1)SC(=C(C#N)C#N)S3
InChIInChI=1S/C22H18N4O8S6/c23-9-13(10-24)21-35-17-15(33-5-1-3-7-39(27,28)29)18-20(38-22(36-18)14(11-25)12-26)16(19(17)37-21)34-6-2-4-8-40(30,31)32/h1-8H2,(H,27,28,29)(H,30,31,32)
InChIKeyJTSTZTUKBWGTNC-UHFFFAOYSA-N
MW658.81 g/mol
LogP4.69
Rot. Bonds12

About 4-[[2,6-bis(dicyanomethylidene)-8-(4-sulfobutoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]butane-1-sulfonic acid

4-[[2,6-bis(dicyanomethylidene)-8-(4-sulfobutoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]butane-1-sulfonic acid (PubChem CID 25190021) has the molecular formula C22H18N4O8S6 and a molecular weight of 658.81 g/mol. Its IUPAC name is 4-[[2,6-bis(dicyanomethylidene)-8-(4-sulfobutoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[[2,6-bis(dicyanomethylidene)-8-(4-sulfobutoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]butane-1-sulfonic acid
PubChem CID25190021
Molecular FormulaC22H18N4O8S6
Molecular Weight658.81 g/mol
Exact Mass657.94
IUPAC Name4-[[2,6-bis(dicyanomethylidene)-8-(4-sulfobutoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]butane-1-sulfonic acid
SMILESN#CC(C#N)=C1Sc2c(OCCCCS(=O)(=O)O)c3c(c(OCCCCS(=O)(=O)O)c2S1)SC(=C(C#N)C#N)S3
InChIInChI=1S/C22H18N4O8S6/c23-9-13(10-24)21-35-17-15(33-5-1-3-7-39(27,28)29)18-20(38-22(36-18)14(11-25)12-26)16(19(17)37-21)34-6-2-4-8-40(30,31)32/h1-8H2,(H,27,28,29)(H,30,31,32)
InChIKeyJTSTZTUKBWGTNC-UHFFFAOYSA-N
XLogP4.69
TPSA222.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.81
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-bis(dicyanomethylidene)-8-(4-sulfobutoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]butane-1-sulfonic acid?
The IUPAC name of 4-[[2,6-bis(dicyanomethylidene)-8-(4-sulfobutoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]butane-1-sulfonic acid (CID 25190021) is 4-[[2,6-bis(dicyanomethylidene)-8-(4-sulfobutoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]butane-1-sulfonic acid.
What is the SMILES notation for 4-[[2,6-bis(dicyanomethylidene)-8-(4-sulfobutoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]butane-1-sulfonic acid?
The canonical SMILES for 4-[[2,6-bis(dicyanomethylidene)-8-(4-sulfobutoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]butane-1-sulfonic acid is N#CC(C#N)=C1Sc2c(OCCCCS(=O)(=O)O)c3c(c(OCCCCS(=O)(=O)O)c2S1)SC(=C(C#N)C#N)S3.
What is the InChIKey of 4-[[2,6-bis(dicyanomethylidene)-8-(4-sulfobutoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]butane-1-sulfonic acid?
The InChIKey is JTSTZTUKBWGTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O8S6/c23-9-13(10-24)21-35-17-15(33-5-1-3-7-39(27,28)29)18-20(38-22(36-18)14(11-25)12-26)16(19(17)37-21)34-6-2-4-8-40(30,31)32/h1-8H2,(H,27,28,29)(H,30,31,32).
What are the key properties of 4-[[2,6-bis(dicyanomethylidene)-8-(4-sulfobutoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]butane-1-sulfonic acid?
4-[[2,6-bis(dicyanomethylidene)-8-(4-sulfobutoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]butane-1-sulfonic acid has a molecular weight of 658.81 g/mol, XLogP of 4.69, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-bis(dicyanomethylidene)-8-(4-sulfobutoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]butane-1-sulfonic acid is sourced from PubChem (CID 25190021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).