2-[2-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-7-[2-(4-methyl-3-oxohexoxy)ethoxy]-1,3-benzodithiol-4-yl]oxy]ethoxy]ethyl 2-methylbutanoate

C29H38N2O7S2 — CID 176804742

IUPAC2-[2-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-7-[2-(4-methyl-3-oxohexoxy)ethoxy]-1,3-benzodithiol-4-yl]oxy]ethoxy]ethyl 2-methylbutanoate
SMILES[C-]#[N+]/C(C#N)=C1\Sc2c(OCCOCCC(=O)C(C)CC)cc(C)c(OCCOCCOC(=O)C(C)CC)c2S1
InChIInChI=1S/C29H38N2O7S2/c1-7-19(3)23(32)9-10-34-11-14-36-24-17-21(5)25(27-26(24)39-29(40-27)22(18-30)31-6)37-15-12-35-13-16-38-28(33)20(4)8-2/h17,19-20H,7-16H2,1-5H3/b29-22+
InChIKeyMGJKRDTTXSDHPX-QUPMIFSKSA-N
MW590.76 g/mol
LogP6.19
Rot. Bonds18

About 2-[2-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-7-[2-(4-methyl-3-oxohexoxy)ethoxy]-1,3-benzodithiol-4-yl]oxy]ethoxy]ethyl 2-methylbutanoate

2-[2-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-7-[2-(4-methyl-3-oxohexoxy)ethoxy]-1,3-benzodithiol-4-yl]oxy]ethoxy]ethyl 2-methylbutanoate (PubChem CID 176804742) has the molecular formula C29H38N2O7S2 and a molecular weight of 590.76 g/mol. Its IUPAC name is 2-[2-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-7-[2-(4-methyl-3-oxohexoxy)ethoxy]-1,3-benzodithiol-4-yl]oxy]ethoxy]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[2-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-7-[2-(4-methyl-3-oxohexoxy)ethoxy]-1,3-benzodithiol-4-yl]oxy]ethoxy]ethyl 2-methylbutanoate
PubChem CID176804742
Molecular FormulaC29H38N2O7S2
Molecular Weight590.76 g/mol
Exact Mass590.21
IUPAC Name2-[2-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-7-[2-(4-methyl-3-oxohexoxy)ethoxy]-1,3-benzodithiol-4-yl]oxy]ethoxy]ethyl 2-methylbutanoate
SMILES[C-]#[N+]/C(C#N)=C1\Sc2c(OCCOCCC(=O)C(C)CC)cc(C)c(OCCOCCOC(=O)C(C)CC)c2S1
InChIInChI=1S/C29H38N2O7S2/c1-7-19(3)23(32)9-10-34-11-14-36-24-17-21(5)25(27-26(24)39-29(40-27)22(18-30)31-6)37-15-12-35-13-16-38-28(33)20(4)8-2/h17,19-20H,7-16H2,1-5H3/b29-22+
InChIKeyMGJKRDTTXSDHPX-QUPMIFSKSA-N
XLogP6.19
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-7-[2-(4-methyl-3-oxohexoxy)ethoxy]-1,3-benzodithiol-4-yl]oxy]ethoxy]ethyl 2-methylbutanoate?
The IUPAC name of 2-[2-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-7-[2-(4-methyl-3-oxohexoxy)ethoxy]-1,3-benzodithiol-4-yl]oxy]ethoxy]ethyl 2-methylbutanoate (CID 176804742) is 2-[2-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-7-[2-(4-methyl-3-oxohexoxy)ethoxy]-1,3-benzodithiol-4-yl]oxy]ethoxy]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[2-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-7-[2-(4-methyl-3-oxohexoxy)ethoxy]-1,3-benzodithiol-4-yl]oxy]ethoxy]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[2-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-7-[2-(4-methyl-3-oxohexoxy)ethoxy]-1,3-benzodithiol-4-yl]oxy]ethoxy]ethyl 2-methylbutanoate is [C-]#[N+]/C(C#N)=C1\Sc2c(OCCOCCC(=O)C(C)CC)cc(C)c(OCCOCCOC(=O)C(C)CC)c2S1.
What is the InChIKey of 2-[2-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-7-[2-(4-methyl-3-oxohexoxy)ethoxy]-1,3-benzodithiol-4-yl]oxy]ethoxy]ethyl 2-methylbutanoate?
The InChIKey is MGJKRDTTXSDHPX-QUPMIFSKSA-N. The full InChI is InChI=1S/C29H38N2O7S2/c1-7-19(3)23(32)9-10-34-11-14-36-24-17-21(5)25(27-26(24)39-29(40-27)22(18-30)31-6)37-15-12-35-13-16-38-28(33)20(4)8-2/h17,19-20H,7-16H2,1-5H3/b29-22+.
What are the key properties of 2-[2-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-7-[2-(4-methyl-3-oxohexoxy)ethoxy]-1,3-benzodithiol-4-yl]oxy]ethoxy]ethyl 2-methylbutanoate?
2-[2-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-7-[2-(4-methyl-3-oxohexoxy)ethoxy]-1,3-benzodithiol-4-yl]oxy]ethoxy]ethyl 2-methylbutanoate has a molecular weight of 590.76 g/mol, XLogP of 6.19, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-7-[2-(4-methyl-3-oxohexoxy)ethoxy]-1,3-benzodithiol-4-yl]oxy]ethoxy]ethyl 2-methylbutanoate is sourced from PubChem (CID 176804742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).