[2-[cyano(isocyano)methylidene]-4-(2-methyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-7-yl] 2-methyl-1,3-dioxane-5-carboxylate

C22H20N2O8S2 — CID 58445453

IUPAC[2-[cyano(isocyano)methylidene]-4-(2-methyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-7-yl] 2-methyl-1,3-dioxane-5-carboxylate
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C3COC(C)OC3)ccc(OC(=O)C3COC(C)OC3)c2S1
InChIInChI=1S/C22H20N2O8S2/c1-11-27-7-13(8-28-11)20(25)31-16-4-5-17(32-21(26)14-9-29-12(2)30-10-14)19-18(16)33-22(34-19)15(6-23)24-3/h4-5,11-14H,7-10H2,1-2H3
InChIKeyWEMDAUYFSAFNSY-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.33
Rot. Bonds4

About [2-[cyano(isocyano)methylidene]-4-(2-methyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-7-yl] 2-methyl-1,3-dioxane-5-carboxylate

[2-[cyano(isocyano)methylidene]-4-(2-methyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-7-yl] 2-methyl-1,3-dioxane-5-carboxylate (PubChem CID 58445453) has the molecular formula C22H20N2O8S2 and a molecular weight of 504.54 g/mol. Its IUPAC name is [2-[cyano(isocyano)methylidene]-4-(2-methyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-7-yl] 2-methyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name[2-[cyano(isocyano)methylidene]-4-(2-methyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-7-yl] 2-methyl-1,3-dioxane-5-carboxylate
PubChem CID58445453
Molecular FormulaC22H20N2O8S2
Molecular Weight504.54 g/mol
Exact Mass504.07
IUPAC Name[2-[cyano(isocyano)methylidene]-4-(2-methyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-7-yl] 2-methyl-1,3-dioxane-5-carboxylate
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C3COC(C)OC3)ccc(OC(=O)C3COC(C)OC3)c2S1
InChIInChI=1S/C22H20N2O8S2/c1-11-27-7-13(8-28-11)20(25)31-16-4-5-17(32-21(26)14-9-29-12(2)30-10-14)19-18(16)33-22(34-19)15(6-23)24-3/h4-5,11-14H,7-10H2,1-2H3
InChIKeyWEMDAUYFSAFNSY-UHFFFAOYSA-N
XLogP3.33
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-(2-methyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-7-yl] 2-methyl-1,3-dioxane-5-carboxylate?
The IUPAC name of [2-[cyano(isocyano)methylidene]-4-(2-methyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-7-yl] 2-methyl-1,3-dioxane-5-carboxylate (CID 58445453) is [2-[cyano(isocyano)methylidene]-4-(2-methyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-7-yl] 2-methyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for [2-[cyano(isocyano)methylidene]-4-(2-methyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-7-yl] 2-methyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for [2-[cyano(isocyano)methylidene]-4-(2-methyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-7-yl] 2-methyl-1,3-dioxane-5-carboxylate is [C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C3COC(C)OC3)ccc(OC(=O)C3COC(C)OC3)c2S1.
What is the InChIKey of [2-[cyano(isocyano)methylidene]-4-(2-methyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-7-yl] 2-methyl-1,3-dioxane-5-carboxylate?
The InChIKey is WEMDAUYFSAFNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O8S2/c1-11-27-7-13(8-28-11)20(25)31-16-4-5-17(32-21(26)14-9-29-12(2)30-10-14)19-18(16)33-22(34-19)15(6-23)24-3/h4-5,11-14H,7-10H2,1-2H3.
What are the key properties of [2-[cyano(isocyano)methylidene]-4-(2-methyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-7-yl] 2-methyl-1,3-dioxane-5-carboxylate?
[2-[cyano(isocyano)methylidene]-4-(2-methyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-7-yl] 2-methyl-1,3-dioxane-5-carboxylate has a molecular weight of 504.54 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyano(isocyano)methylidene]-4-(2-methyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-7-yl] 2-methyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 58445453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).