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

C19H11N3O4S4 — CID 58322057

IUPAC[8-acetyloxy-2-(dicyanomethylidene)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate
SMILES[C-]#[N+]C(CC)=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C(C#N)C#N)S3
InChIInChI=1S/C19H11N3O4S4/c1-5-11(22-4)19-29-16-12(25-8(2)23)14-15(13(17(16)30-19)26-9(3)24)28-18(27-14)10(6-20)7-21/h5H2,1-3H3
InChIKeyKLUKIULENBIJSP-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.69
Rot. Bonds3

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

[8-acetyloxy-2-(dicyanomethylidene)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate (PubChem CID 58322057) has the molecular formula C19H11N3O4S4 and a molecular weight of 473.58 g/mol. Its IUPAC name is [8-acetyloxy-2-(dicyanomethylidene)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate.

Molecular Properties

Compound Name[8-acetyloxy-2-(dicyanomethylidene)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate
PubChem CID58322057
Molecular FormulaC19H11N3O4S4
Molecular Weight473.58 g/mol
Exact Mass472.96
IUPAC Name[8-acetyloxy-2-(dicyanomethylidene)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate
SMILES[C-]#[N+]C(CC)=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C(C#N)C#N)S3
InChIInChI=1S/C19H11N3O4S4/c1-5-11(22-4)19-29-16-12(25-8(2)23)14-15(13(17(16)30-19)26-9(3)24)28-18(27-14)10(6-20)7-21/h5H2,1-3H3
InChIKeyKLUKIULENBIJSP-UHFFFAOYSA-N
XLogP5.69
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-acetyloxy-2-(dicyanomethylidene)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate?
The IUPAC name of [8-acetyloxy-2-(dicyanomethylidene)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate (CID 58322057) is [8-acetyloxy-2-(dicyanomethylidene)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate.
What is the SMILES notation for [8-acetyloxy-2-(dicyanomethylidene)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate?
The canonical SMILES for [8-acetyloxy-2-(dicyanomethylidene)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate is [C-]#[N+]C(CC)=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C(C#N)C#N)S3.
What is the InChIKey of [8-acetyloxy-2-(dicyanomethylidene)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate?
The InChIKey is KLUKIULENBIJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O4S4/c1-5-11(22-4)19-29-16-12(25-8(2)23)14-15(13(17(16)30-19)26-9(3)24)28-18(27-14)10(6-20)7-21/h5H2,1-3H3.
What are the key properties of [8-acetyloxy-2-(dicyanomethylidene)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate?
[8-acetyloxy-2-(dicyanomethylidene)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate has a molecular weight of 473.58 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-acetyloxy-2-(dicyanomethylidene)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate is sourced from PubChem (CID 58322057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).