[8-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate

C18H6N4O4S4 — CID 25189906

IUPAC[8-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate
SMILESCC(=O)Oc1c2c(c(OC(C)=O)c3c1SC(=C(C#N)C#N)S3)SC(=C(C#N)C#N)S2
InChIInChI=1S/C18H6N4O4S4/c1-7(23)25-11-13-15(29-17(27-13)9(3-19)4-20)12(26-8(2)24)16-14(11)28-18(30-16)10(5-21)6-22/h1-2H3
InChIKeyYQQQNPFTSLYBOP-UHFFFAOYSA-N
MW470.54 g/mol
LogP4.45
Rot. Bonds2

About [8-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate

[8-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate (PubChem CID 25189906) has the molecular formula C18H6N4O4S4 and a molecular weight of 470.54 g/mol. Its IUPAC name is [8-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate.

Molecular Properties

Compound Name[8-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate
PubChem CID25189906
Molecular FormulaC18H6N4O4S4
Molecular Weight470.54 g/mol
Exact Mass469.93
IUPAC Name[8-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate
SMILESCC(=O)Oc1c2c(c(OC(C)=O)c3c1SC(=C(C#N)C#N)S3)SC(=C(C#N)C#N)S2
InChIInChI=1S/C18H6N4O4S4/c1-7(23)25-11-13-15(29-17(27-13)9(3-19)4-20)12(26-8(2)24)16-14(11)28-18(30-16)10(5-21)6-22/h1-2H3
InChIKeyYQQQNPFTSLYBOP-UHFFFAOYSA-N
XLogP4.45
TPSA147.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [8-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [8-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate?
The IUPAC name of [8-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate (CID 25189906) is [8-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate.
What is the SMILES notation for [8-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate?
The canonical SMILES for [8-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate is CC(=O)Oc1c2c(c(OC(C)=O)c3c1SC(=C(C#N)C#N)S3)SC(=C(C#N)C#N)S2.
What is the InChIKey of [8-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate?
The InChIKey is YQQQNPFTSLYBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6N4O4S4/c1-7(23)25-11-13-15(29-17(27-13)9(3-19)4-20)12(26-8(2)24)16-14(11)28-18(30-16)10(5-21)6-22/h1-2H3.
What are the key properties of [8-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate?
[8-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate has a molecular weight of 470.54 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [8-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate is sourced from PubChem (CID 25189906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).