ethyl (2E)-2-[cyano(isocyano)methylidene]-1,3-benzodithiole-5-carboxylate

C13H8N2O2S2 — CID 155644180

IUPACethyl (2E)-2-[cyano(isocyano)methylidene]-1,3-benzodithiole-5-carboxylate
SMILES[C-]#[N+]/C(C#N)=C1\Sc2ccc(C(=O)OCC)cc2S1
InChIInChI=1S/C13H8N2O2S2/c1-3-17-12(16)8-4-5-10-11(6-8)19-13(18-10)9(7-14)15-2/h4-6H,3H2,1H3/b13-9+
InChIKeyWWFABIQYGZMSBF-UKTHLTGXSA-N
MW288.35 g/mol
LogP3.67
Rot. Bonds2

About ethyl (2E)-2-[cyano(isocyano)methylidene]-1,3-benzodithiole-5-carboxylate

ethyl (2E)-2-[cyano(isocyano)methylidene]-1,3-benzodithiole-5-carboxylate (PubChem CID 155644180) has the molecular formula C13H8N2O2S2 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl (2E)-2-[cyano(isocyano)methylidene]-1,3-benzodithiole-5-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-2-[cyano(isocyano)methylidene]-1,3-benzodithiole-5-carboxylate
PubChem CID155644180
Molecular FormulaC13H8N2O2S2
Molecular Weight288.35 g/mol
Exact Mass288.00
IUPAC Nameethyl (2E)-2-[cyano(isocyano)methylidene]-1,3-benzodithiole-5-carboxylate
SMILES[C-]#[N+]/C(C#N)=C1\Sc2ccc(C(=O)OCC)cc2S1
InChIInChI=1S/C13H8N2O2S2/c1-3-17-12(16)8-4-5-10-11(6-8)19-13(18-10)9(7-14)15-2/h4-6H,3H2,1H3/b13-9+
InChIKeyWWFABIQYGZMSBF-UKTHLTGXSA-N
XLogP3.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 10442221
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ethyl 3-(2-cyanoethyl)-4-ethylbenzoate
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(4-ethoxycarbonylphenyl)-λ2-stannane
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ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate
CID 85439756
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 4-(cyanomethyl)-3-nitrobenzoate
CID 75412606
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[cyano(isocyano)methylidene]-1,3-benzodithiole-5-carboxylate?
The IUPAC name of ethyl (2E)-2-[cyano(isocyano)methylidene]-1,3-benzodithiole-5-carboxylate (CID 155644180) is ethyl (2E)-2-[cyano(isocyano)methylidene]-1,3-benzodithiole-5-carboxylate.
What is the SMILES notation for ethyl (2E)-2-[cyano(isocyano)methylidene]-1,3-benzodithiole-5-carboxylate?
The canonical SMILES for ethyl (2E)-2-[cyano(isocyano)methylidene]-1,3-benzodithiole-5-carboxylate is [C-]#[N+]/C(C#N)=C1\Sc2ccc(C(=O)OCC)cc2S1.
What is the InChIKey of ethyl (2E)-2-[cyano(isocyano)methylidene]-1,3-benzodithiole-5-carboxylate?
The InChIKey is WWFABIQYGZMSBF-UKTHLTGXSA-N. The full InChI is InChI=1S/C13H8N2O2S2/c1-3-17-12(16)8-4-5-10-11(6-8)19-13(18-10)9(7-14)15-2/h4-6H,3H2,1H3/b13-9+.
What are the key properties of ethyl (2E)-2-[cyano(isocyano)methylidene]-1,3-benzodithiole-5-carboxylate?
ethyl (2E)-2-[cyano(isocyano)methylidene]-1,3-benzodithiole-5-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[cyano(isocyano)methylidene]-1,3-benzodithiole-5-carboxylate is sourced from PubChem (CID 155644180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).