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

C18H6N4O4S4 — CID 59171475

IUPAC[8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate
SMILES[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C(C#N)C#N)S3
InChIInChI=1S/C18H6N4O4S4/c1-7(23)25-10-12-13(28-17(27-12)9(5-19)6-20)11(26-8(2)24)15-14(10)29-18(30-15)16(21-3)22-4/h1-2H3
InChIKeyNFWRSHQMJZAOBI-UHFFFAOYSA-N
MW470.54 g/mol
LogP5.16
Rot. Bonds2

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

[8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate (PubChem CID 59171475) has the molecular formula C18H6N4O4S4 and a molecular weight of 470.54 g/mol. Its IUPAC name is [8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate.

Molecular Properties

Compound Name[8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate
PubChem CID59171475
Molecular FormulaC18H6N4O4S4
Molecular Weight470.54 g/mol
Exact Mass469.93
IUPAC Name[8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate
SMILES[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C(C#N)C#N)S3
InChIInChI=1S/C18H6N4O4S4/c1-7(23)25-10-12-13(28-17(27-12)9(5-19)6-20)11(26-8(2)24)15-14(10)29-18(30-15)16(21-3)22-4/h1-2H3
InChIKeyNFWRSHQMJZAOBI-UHFFFAOYSA-N
XLogP5.16
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.16
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-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate?
The IUPAC name of [8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate (CID 59171475) is [8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate.
What is the SMILES notation for [8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate?
The canonical SMILES for [8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate is [C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C(C#N)C#N)S3.
What is the InChIKey of [8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate?
The InChIKey is NFWRSHQMJZAOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6N4O4S4/c1-7(23)25-10-12-13(28-17(27-12)9(5-19)6-20)11(26-8(2)24)15-14(10)29-18(30-15)16(21-3)22-4/h1-2H3.
What are the key properties of [8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate?
[8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate has a molecular weight of 470.54 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate is sourced from PubChem (CID 59171475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).