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

C20H10N4O4S4 — CID 89119328

IUPAC[4-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] 2-methylpropanoate
SMILESCC(=O)Oc1c2c(c(OC(=O)C(C)C)c3c1SC(=C(C#N)C#N)S3)SC(=C(C#N)C#N)S2
InChIInChI=1S/C20H10N4O4S4/c1-8(2)18(26)28-13-16-14(29-19(31-16)10(4-21)5-22)12(27-9(3)25)15-17(13)32-20(30-15)11(6-23)7-24/h8H,1-3H3
InChIKeyCUJUGMBFIGQZGA-UHFFFAOYSA-N
MW498.59 g/mol
LogP5.09
Rot. Bonds3

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

[4-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] 2-methylpropanoate (PubChem CID 89119328) has the molecular formula C20H10N4O4S4 and a molecular weight of 498.59 g/mol. Its IUPAC name is [4-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] 2-methylpropanoate
PubChem CID89119328
Molecular FormulaC20H10N4O4S4
Molecular Weight498.59 g/mol
Exact Mass497.96
IUPAC Name[4-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] 2-methylpropanoate
SMILESCC(=O)Oc1c2c(c(OC(=O)C(C)C)c3c1SC(=C(C#N)C#N)S3)SC(=C(C#N)C#N)S2
InChIInChI=1S/C20H10N4O4S4/c1-8(2)18(26)28-13-16-14(29-19(31-16)10(4-21)5-22)12(27-9(3)25)15-17(13)32-20(30-15)11(6-23)7-24/h8H,1-3H3
InChIKeyCUJUGMBFIGQZGA-UHFFFAOYSA-N
XLogP5.09
TPSA147.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500498.59
LogP ≤ 55.09
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'}

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Related Compounds

[8-Acetyloxy-2,6-bis(sulfanylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate
CID 12365762
[2,6-Bis(dicyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate
CID 25189903
2-[2-(Dicyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile
CID 25189904
[8-Acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate
CID 25189906
[2,6-bis(dicyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] N,N-dimethylcarbamate
CID 25189958
2-[2-(Dicyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile
CID 25189960
[2,6-Bis(1-cyano-2-ethoxy-2-oxoethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate
CID 25189961
Ethyl 2-cyano-2-[4,8-diacetyloxy-2-(1-cyano-2-ethoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
CID 25189962
Ethyl 2-cyano-2-[2-(1-cyano-2-ethoxy-2-oxoethylidene)-4,8-bis(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
CID 25190018
3-[[8-(2-Carboxyethoxy)-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxy]propanoic acid
CID 25190074
Ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate
CID 58322013
[8-Acetyloxy-2-(2,4-dioxopentan-3-ylidene)-6-propan-2-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate
CID 58322017

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] 2-methylpropanoate?
The IUPAC name of [4-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] 2-methylpropanoate (CID 89119328) is [4-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] 2-methylpropanoate.
What is the SMILES notation for [4-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] 2-methylpropanoate?
The canonical SMILES for [4-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] 2-methylpropanoate is CC(=O)Oc1c2c(c(OC(=O)C(C)C)c3c1SC(=C(C#N)C#N)S3)SC(=C(C#N)C#N)S2.
What is the InChIKey of [4-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] 2-methylpropanoate?
The InChIKey is CUJUGMBFIGQZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N4O4S4/c1-8(2)18(26)28-13-16-14(29-19(31-16)10(4-21)5-22)12(27-9(3)25)15-17(13)32-20(30-15)11(6-23)7-24/h8H,1-3H3.
What are the key properties of [4-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] 2-methylpropanoate?
[4-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] 2-methylpropanoate has a molecular weight of 498.59 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] 2-methylpropanoate is sourced from PubChem (CID 89119328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).