[2-[cyano(isocyano)methylidene]-4-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carbonyl)oxy-1,3-benzodithiol-7-yl] 1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carboxylate

C24H20N2O10S2 — CID 59501824

IUPAC[2-[cyano(isocyano)methylidene]-4-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carbonyl)oxy-1,3-benzodithiol-7-yl] 1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carboxylate
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C34COC(C)(OC3)OC4)ccc(OC(=O)C34COC(C)(OC3)OC4)c2S1
InChIInChI=1S/C24H20N2O10S2/c1-21-29-7-23(8-30-21,9-31-21)19(27)35-14-4-5-15(17-16(14)37-18(38-17)13(6-25)26-3)36-20(28)24-10-32-22(2,33-11-24)34-12-24/h4-5H,7-12H2,1-2H3
InChIKeyDGMCSJQKNQPICC-UHFFFAOYSA-N
MW560.56 g/mol
LogP2.78
Rot. Bonds4

About [2-[cyano(isocyano)methylidene]-4-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carbonyl)oxy-1,3-benzodithiol-7-yl] 1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carboxylate

[2-[cyano(isocyano)methylidene]-4-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carbonyl)oxy-1,3-benzodithiol-7-yl] 1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carboxylate (PubChem CID 59501824) has the molecular formula C24H20N2O10S2 and a molecular weight of 560.56 g/mol. Its IUPAC name is [2-[cyano(isocyano)methylidene]-4-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carbonyl)oxy-1,3-benzodithiol-7-yl] 1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carboxylate.

Molecular Properties

Compound Name[2-[cyano(isocyano)methylidene]-4-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carbonyl)oxy-1,3-benzodithiol-7-yl] 1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carboxylate
PubChem CID59501824
Molecular FormulaC24H20N2O10S2
Molecular Weight560.56 g/mol
Exact Mass560.06
IUPAC Name[2-[cyano(isocyano)methylidene]-4-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carbonyl)oxy-1,3-benzodithiol-7-yl] 1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carboxylate
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C34COC(C)(OC3)OC4)ccc(OC(=O)C34COC(C)(OC3)OC4)c2S1
InChIInChI=1S/C24H20N2O10S2/c1-21-29-7-23(8-30-21,9-31-21)19(27)35-14-4-5-15(17-16(14)37-18(38-17)13(6-25)26-3)36-20(28)24-10-32-22(2,33-11-24)34-12-24/h4-5H,7-12H2,1-2H3
InChIKeyDGMCSJQKNQPICC-UHFFFAOYSA-N
XLogP2.78
TPSA136.13 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.56
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[cyano(isocyano)methylidene]-4-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carbonyl)oxy-1,3-benzodithiol-7-yl] 1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carboxylate?
The IUPAC name of [2-[cyano(isocyano)methylidene]-4-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carbonyl)oxy-1,3-benzodithiol-7-yl] 1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carboxylate (CID 59501824) is [2-[cyano(isocyano)methylidene]-4-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carbonyl)oxy-1,3-benzodithiol-7-yl] 1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carboxylate.
What is the SMILES notation for [2-[cyano(isocyano)methylidene]-4-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carbonyl)oxy-1,3-benzodithiol-7-yl] 1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carboxylate?
The canonical SMILES for [2-[cyano(isocyano)methylidene]-4-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carbonyl)oxy-1,3-benzodithiol-7-yl] 1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carboxylate is [C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C34COC(C)(OC3)OC4)ccc(OC(=O)C34COC(C)(OC3)OC4)c2S1.
What is the InChIKey of [2-[cyano(isocyano)methylidene]-4-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carbonyl)oxy-1,3-benzodithiol-7-yl] 1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carboxylate?
The InChIKey is DGMCSJQKNQPICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O10S2/c1-21-29-7-23(8-30-21,9-31-21)19(27)35-14-4-5-15(17-16(14)37-18(38-17)13(6-25)26-3)36-20(28)24-10-32-22(2,33-11-24)34-12-24/h4-5H,7-12H2,1-2H3.
What are the key properties of [2-[cyano(isocyano)methylidene]-4-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carbonyl)oxy-1,3-benzodithiol-7-yl] 1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carboxylate?
[2-[cyano(isocyano)methylidene]-4-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carbonyl)oxy-1,3-benzodithiol-7-yl] 1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carboxylate has a molecular weight of 560.56 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyano(isocyano)methylidene]-4-(1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carbonyl)oxy-1,3-benzodithiol-7-yl] 1-methyl-2,6,7-trioxabicyclo[2.2.2]octane-4-carboxylate is sourced from PubChem (CID 59501824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).