[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate

C28H36N2O4S2 — CID 168852365

IUPAC[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1c(C)c(C)c(OC(=O)C(CC)CCCC)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C28H36N2O4S2/c1-7-11-13-19(9-3)26(31)33-22-17(5)18(6)23(34-27(32)20(10-4)14-12-8-2)25-24(22)35-28(36-25)21(15-29)16-30/h19-20H,7-14H2,1-6H3
InChIKeyLQUPRKIQERMBHS-UHFFFAOYSA-N
MW528.74 g/mol
LogP8.00
Rot. Bonds12

About [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate

[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate (PubChem CID 168852365) has the molecular formula C28H36N2O4S2 and a molecular weight of 528.74 g/mol. Its IUPAC name is [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate.

Molecular Properties

Compound Name[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate
PubChem CID168852365
Molecular FormulaC28H36N2O4S2
Molecular Weight528.74 g/mol
Exact Mass528.21
IUPAC Name[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1c(C)c(C)c(OC(=O)C(CC)CCCC)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C28H36N2O4S2/c1-7-11-13-19(9-3)26(31)33-22-17(5)18(6)23(34-27(32)20(10-4)14-12-8-2)25-24(22)35-28(36-25)21(15-29)16-30/h19-20H,7-14H2,1-6H3
InChIKeyLQUPRKIQERMBHS-UHFFFAOYSA-N
XLogP8.00
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 58.00
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-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 59171635
[2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate
CID 168852408
[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
[2-[1-cyano-2-(dimethylamino)-2-oxoethylidene]-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 58176373
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
[10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate
CID 135239799
(4-cyanophenyl) 2-ethylhexanoate
CID 11086042
N-[2,6-bis(1-cyanoethylidene)-8-(2-ethylhexanoylamino)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]-2-ethylhexanamide
CID 88895875
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
phenyl 2-ethylhexanoate
CID 11106897
[5-butyl-2-(dicyanomethylidene)-4-(3,5,5-trimethylhexanoyloxy)-1,3-benzodithiol-7-yl] 3,5,5-trimethylhexanoate
CID 170016811
[10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
CID 153323160

Frequently Asked Questions

What is the IUPAC name of [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate?
The IUPAC name of [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate (CID 168852365) is [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate.
What is the SMILES notation for [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate?
The canonical SMILES for [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1c(C)c(C)c(OC(=O)C(CC)CCCC)c2c1SC(=C(C#N)C#N)S2.
What is the InChIKey of [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate?
The InChIKey is LQUPRKIQERMBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4S2/c1-7-11-13-19(9-3)26(31)33-22-17(5)18(6)23(34-27(32)20(10-4)14-12-8-2)25-24(22)35-28(36-25)21(15-29)16-30/h19-20H,7-14H2,1-6H3.
What are the key properties of [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate?
[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate has a molecular weight of 528.74 g/mol, XLogP of 8.00, 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)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate is sourced from PubChem (CID 168852365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).