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

C30H40N2O6S2 — CID 58176359

IUPAC2-[[2-(dicyanomethylidene)-4-[2-(2-ethylhexanoyloxy)ethoxy]-1,3-benzodithiol-7-yl]oxy]ethyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCCOc1ccc(OCCOC(=O)C(CC)CCCC)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C30H40N2O6S2/c1-5-9-11-21(7-3)28(33)37-17-15-35-24-13-14-25(27-26(24)39-30(40-27)23(19-31)20-32)36-16-18-38-29(34)22(8-4)12-10-6-2/h13-14,21-22H,5-12,15-18H2,1-4H3
InChIKeyKGGZCEHYVPDJSY-UHFFFAOYSA-N
MW588.79 g/mol
LogP7.42
Rot. Bonds18

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

2-[[2-(dicyanomethylidene)-4-[2-(2-ethylhexanoyloxy)ethoxy]-1,3-benzodithiol-7-yl]oxy]ethyl 2-ethylhexanoate (PubChem CID 58176359) has the molecular formula C30H40N2O6S2 and a molecular weight of 588.79 g/mol. Its IUPAC name is 2-[[2-(dicyanomethylidene)-4-[2-(2-ethylhexanoyloxy)ethoxy]-1,3-benzodithiol-7-yl]oxy]ethyl 2-ethylhexanoate.

Molecular Properties

Compound Name2-[[2-(dicyanomethylidene)-4-[2-(2-ethylhexanoyloxy)ethoxy]-1,3-benzodithiol-7-yl]oxy]ethyl 2-ethylhexanoate
PubChem CID58176359
Molecular FormulaC30H40N2O6S2
Molecular Weight588.79 g/mol
Exact Mass588.23
IUPAC Name2-[[2-(dicyanomethylidene)-4-[2-(2-ethylhexanoyloxy)ethoxy]-1,3-benzodithiol-7-yl]oxy]ethyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCCOc1ccc(OCCOC(=O)C(CC)CCCC)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C30H40N2O6S2/c1-5-9-11-21(7-3)28(33)37-17-15-35-24-13-14-25(27-26(24)39-30(40-27)23(19-31)20-32)36-16-18-38-29(34)22(8-4)12-10-6-2/h13-14,21-22H,5-12,15-18H2,1-4H3
InChIKeyKGGZCEHYVPDJSY-UHFFFAOYSA-N
XLogP7.42
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dicyanomethylidene)-4-[2-(2-ethylhexanoyloxy)ethoxy]-1,3-benzodithiol-7-yl]oxy]ethyl 2-ethylhexanoate?
The IUPAC name of 2-[[2-(dicyanomethylidene)-4-[2-(2-ethylhexanoyloxy)ethoxy]-1,3-benzodithiol-7-yl]oxy]ethyl 2-ethylhexanoate (CID 58176359) is 2-[[2-(dicyanomethylidene)-4-[2-(2-ethylhexanoyloxy)ethoxy]-1,3-benzodithiol-7-yl]oxy]ethyl 2-ethylhexanoate.
What is the SMILES notation for 2-[[2-(dicyanomethylidene)-4-[2-(2-ethylhexanoyloxy)ethoxy]-1,3-benzodithiol-7-yl]oxy]ethyl 2-ethylhexanoate?
The canonical SMILES for 2-[[2-(dicyanomethylidene)-4-[2-(2-ethylhexanoyloxy)ethoxy]-1,3-benzodithiol-7-yl]oxy]ethyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCCOc1ccc(OCCOC(=O)C(CC)CCCC)c2c1SC(=C(C#N)C#N)S2.
What is the InChIKey of 2-[[2-(dicyanomethylidene)-4-[2-(2-ethylhexanoyloxy)ethoxy]-1,3-benzodithiol-7-yl]oxy]ethyl 2-ethylhexanoate?
The InChIKey is KGGZCEHYVPDJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O6S2/c1-5-9-11-21(7-3)28(33)37-17-15-35-24-13-14-25(27-26(24)39-30(40-27)23(19-31)20-32)36-16-18-38-29(34)22(8-4)12-10-6-2/h13-14,21-22H,5-12,15-18H2,1-4H3.
What are the key properties of 2-[[2-(dicyanomethylidene)-4-[2-(2-ethylhexanoyloxy)ethoxy]-1,3-benzodithiol-7-yl]oxy]ethyl 2-ethylhexanoate?
2-[[2-(dicyanomethylidene)-4-[2-(2-ethylhexanoyloxy)ethoxy]-1,3-benzodithiol-7-yl]oxy]ethyl 2-ethylhexanoate has a molecular weight of 588.79 g/mol, XLogP of 7.42, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dicyanomethylidene)-4-[2-(2-ethylhexanoyloxy)ethoxy]-1,3-benzodithiol-7-yl]oxy]ethyl 2-ethylhexanoate is sourced from PubChem (CID 58176359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).