[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate

C26H32N2O4S2 — CID 59171635

IUPAC[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccc(OC(=O)C(CC)CCCC)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C26H32N2O4S2/c1-5-9-11-17(7-3)24(29)31-20-13-14-21(32-25(30)18(8-4)12-10-6-2)23-22(20)33-26(34-23)19(15-27)16-28/h13-14,17-18H,5-12H2,1-4H3
InChIKeyILRVFLKUTVBBDE-UHFFFAOYSA-N
MW500.69 g/mol
LogP7.39
Rot. Bonds12

About [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate

[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate (PubChem CID 59171635) has the molecular formula C26H32N2O4S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate.

Molecular Properties

Compound Name[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate
PubChem CID59171635
Molecular FormulaC26H32N2O4S2
Molecular Weight500.69 g/mol
Exact Mass500.18
IUPAC Name[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccc(OC(=O)C(CC)CCCC)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C26H32N2O4S2/c1-5-9-11-17(7-3)24(29)31-20-13-14-21(32-25(30)18(8-4)12-10-6-2)23-22(20)33-26(34-23)19(15-27)16-28/h13-14,17-18H,5-12H2,1-4H3
InChIKeyILRVFLKUTVBBDE-UHFFFAOYSA-N
XLogP7.39
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[2-[1-cyano-2-(dimethylamino)-2-oxoethylidene]-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 58176373
[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 168852365
[2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate
CID 168852408
[7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate
CID 88877163
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
[4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate
CID 89027883
(4-cyanophenyl) 2-ethylhexanoate
CID 11086042
phenyl 2-ethylhexanoate
CID 11106897
[2,6-bis(dicyanomethylidene)-8-(3-ethyl-2-oxoheptyl)-3,7-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl] 2-ethylhexanoate
CID 89082520
N-[2,6-bis(1-cyanoethylidene)-8-(2-ethylhexanoylamino)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]-2-ethylhexanamide
CID 88895875
[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
CID 90025511
3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzonitrile;2-[4,7-bis(3-methoxybutoxy)-1,3-benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile;[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate;2-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol
CID 158382080

Frequently Asked Questions

What is the IUPAC name of [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate?
The IUPAC name of [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate (CID 59171635) is [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate.
What is the SMILES notation for [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate?
The canonical SMILES for [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1ccc(OC(=O)C(CC)CCCC)c2c1SC(=C(C#N)C#N)S2.
What is the InChIKey of [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate?
The InChIKey is ILRVFLKUTVBBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S2/c1-5-9-11-17(7-3)24(29)31-20-13-14-21(32-25(30)18(8-4)12-10-6-2)23-22(20)33-26(34-23)19(15-27)16-28/h13-14,17-18H,5-12H2,1-4H3.
What are the key properties of [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate?
[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate has a molecular weight of 500.69 g/mol, XLogP of 7.39, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate is sourced from PubChem (CID 59171635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).