methyl 2-[[5-tert-butyl-2-(dicyanomethylidene)-7-(2-oxobutoxy)-1,3-benzodithiol-4-yl]oxy]acetate

C21H22N2O5S2 — CID 170016495

IUPACmethyl 2-[[5-tert-butyl-2-(dicyanomethylidene)-7-(2-oxobutoxy)-1,3-benzodithiol-4-yl]oxy]acetate
SMILESCCC(=O)COc1cc(C(C)(C)C)c(OCC(=O)OC)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C21H22N2O5S2/c1-6-13(24)10-27-15-7-14(21(2,3)4)17(28-11-16(25)26-5)19-18(15)29-20(30-19)12(8-22)9-23/h7H,6,10-11H2,1-5H3
InChIKeyZVMJDNJKQAUEFD-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.35
Rot. Bonds7

About methyl 2-[[5-tert-butyl-2-(dicyanomethylidene)-7-(2-oxobutoxy)-1,3-benzodithiol-4-yl]oxy]acetate

methyl 2-[[5-tert-butyl-2-(dicyanomethylidene)-7-(2-oxobutoxy)-1,3-benzodithiol-4-yl]oxy]acetate (PubChem CID 170016495) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl 2-[[5-tert-butyl-2-(dicyanomethylidene)-7-(2-oxobutoxy)-1,3-benzodithiol-4-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-tert-butyl-2-(dicyanomethylidene)-7-(2-oxobutoxy)-1,3-benzodithiol-4-yl]oxy]acetate
PubChem CID170016495
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Namemethyl 2-[[5-tert-butyl-2-(dicyanomethylidene)-7-(2-oxobutoxy)-1,3-benzodithiol-4-yl]oxy]acetate
SMILESCCC(=O)COc1cc(C(C)(C)C)c(OCC(=O)OC)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C21H22N2O5S2/c1-6-13(24)10-27-15-7-14(21(2,3)4)17(28-11-16(25)26-5)19-18(15)29-20(30-19)12(8-22)9-23/h7H,6,10-11H2,1-5H3
InChIKeyZVMJDNJKQAUEFD-UHFFFAOYSA-N
XLogP4.35
TPSA109.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-tert-butyl-2-(dicyanomethylidene)-7-(2-oxobutoxy)-1,3-benzodithiol-4-yl]oxy]acetate?
The IUPAC name of methyl 2-[[5-tert-butyl-2-(dicyanomethylidene)-7-(2-oxobutoxy)-1,3-benzodithiol-4-yl]oxy]acetate (CID 170016495) is methyl 2-[[5-tert-butyl-2-(dicyanomethylidene)-7-(2-oxobutoxy)-1,3-benzodithiol-4-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[5-tert-butyl-2-(dicyanomethylidene)-7-(2-oxobutoxy)-1,3-benzodithiol-4-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[5-tert-butyl-2-(dicyanomethylidene)-7-(2-oxobutoxy)-1,3-benzodithiol-4-yl]oxy]acetate is CCC(=O)COc1cc(C(C)(C)C)c(OCC(=O)OC)c2c1SC(=C(C#N)C#N)S2.
What is the InChIKey of methyl 2-[[5-tert-butyl-2-(dicyanomethylidene)-7-(2-oxobutoxy)-1,3-benzodithiol-4-yl]oxy]acetate?
The InChIKey is ZVMJDNJKQAUEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-6-13(24)10-27-15-7-14(21(2,3)4)17(28-11-16(25)26-5)19-18(15)29-20(30-19)12(8-22)9-23/h7H,6,10-11H2,1-5H3.
What are the key properties of methyl 2-[[5-tert-butyl-2-(dicyanomethylidene)-7-(2-oxobutoxy)-1,3-benzodithiol-4-yl]oxy]acetate?
methyl 2-[[5-tert-butyl-2-(dicyanomethylidene)-7-(2-oxobutoxy)-1,3-benzodithiol-4-yl]oxy]acetate has a molecular weight of 446.55 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-tert-butyl-2-(dicyanomethylidene)-7-(2-oxobutoxy)-1,3-benzodithiol-4-yl]oxy]acetate is sourced from PubChem (CID 170016495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).