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

C20H16N2O4S4 — CID 58322110

IUPAC[8-acetyloxy-2-(dicyanomethylidene)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate
SMILESCCC(CC)=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C(C#N)C#N)S3
InChIInChI=1S/C20H16N2O4S4/c1-5-11(6-2)19-27-15-13(25-9(3)23)17-18(14(16(15)28-19)26-10(4)24)30-20(29-17)12(7-21)8-22/h5-6H2,1-4H3
InChIKeyNNCFQAZFODZBAQ-UHFFFAOYSA-N
MW476.63 g/mol
LogP6.22
Rot. Bonds4

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

[8-acetyloxy-2-(dicyanomethylidene)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate (PubChem CID 58322110) has the molecular formula C20H16N2O4S4 and a molecular weight of 476.63 g/mol. Its IUPAC name is [8-acetyloxy-2-(dicyanomethylidene)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate.

Molecular Properties

Compound Name[8-acetyloxy-2-(dicyanomethylidene)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate
PubChem CID58322110
Molecular FormulaC20H16N2O4S4
Molecular Weight476.63 g/mol
Exact Mass476.00
IUPAC Name[8-acetyloxy-2-(dicyanomethylidene)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate
SMILESCCC(CC)=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C(C#N)C#N)S3
InChIInChI=1S/C20H16N2O4S4/c1-5-11(6-2)19-27-15-13(25-9(3)23)17-18(14(16(15)28-19)26-10(4)24)30-20(29-17)12(7-21)8-22/h5-6H2,1-4H3
InChIKeyNNCFQAZFODZBAQ-UHFFFAOYSA-N
XLogP6.22
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of [8-acetyloxy-2-(dicyanomethylidene)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate?
The IUPAC name of [8-acetyloxy-2-(dicyanomethylidene)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate (CID 58322110) is [8-acetyloxy-2-(dicyanomethylidene)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate.
What is the SMILES notation for [8-acetyloxy-2-(dicyanomethylidene)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate?
The canonical SMILES for [8-acetyloxy-2-(dicyanomethylidene)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate is CCC(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-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate?
The InChIKey is NNCFQAZFODZBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S4/c1-5-11(6-2)19-27-15-13(25-9(3)23)17-18(14(16(15)28-19)26-10(4)24)30-20(29-17)12(7-21)8-22/h5-6H2,1-4H3.
What are the key properties of [8-acetyloxy-2-(dicyanomethylidene)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate?
[8-acetyloxy-2-(dicyanomethylidene)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate has a molecular weight of 476.63 g/mol, XLogP of 6.22, 4 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-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate is sourced from PubChem (CID 58322110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).