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

C27H30N2O4S2 — CID 58445506

IUPAC[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
SMILES[C-]#[N+]/C(C#N)=C1\Sc2c(OC(=O)C3CCC(C)CC3)cc(C)c(OC(=O)C3CCC(C)CC3)c2S1
InChIInChI=1S/C27H30N2O4S2/c1-15-5-9-18(10-6-15)25(30)32-21-13-17(3)22(33-26(31)19-11-7-16(2)8-12-19)24-23(21)34-27(35-24)20(14-28)29-4/h13,15-16,18-19H,5-12H2,1-3H3/b27-20+
InChIKeyCSVDUHCSHMICJW-NHFJDJAPSA-N
MW510.68 g/mol
LogP7.27
Rot. Bonds4

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

[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate (PubChem CID 58445506) has the molecular formula C27H30N2O4S2 and a molecular weight of 510.68 g/mol. Its IUPAC name is [(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
PubChem CID58445506
Molecular FormulaC27H30N2O4S2
Molecular Weight510.68 g/mol
Exact Mass510.16
IUPAC Name[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
SMILES[C-]#[N+]/C(C#N)=C1\Sc2c(OC(=O)C3CCC(C)CC3)cc(C)c(OC(=O)C3CCC(C)CC3)c2S1
InChIInChI=1S/C27H30N2O4S2/c1-15-5-9-18(10-6-15)25(30)32-21-13-17(3)22(33-26(31)19-11-7-16(2)8-12-19)24-23(21)34-27(35-24)20(14-28)29-4/h13,15-16,18-19H,5-12H2,1-3H3/b27-20+
InChIKeyCSVDUHCSHMICJW-NHFJDJAPSA-N
XLogP7.27
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?
The IUPAC name of [(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate (CID 58445506) is [(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for [(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate is [C-]#[N+]/C(C#N)=C1\Sc2c(OC(=O)C3CCC(C)CC3)cc(C)c(OC(=O)C3CCC(C)CC3)c2S1.
What is the InChIKey of [(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?
The InChIKey is CSVDUHCSHMICJW-NHFJDJAPSA-N. The full InChI is InChI=1S/C27H30N2O4S2/c1-15-5-9-18(10-6-15)25(30)32-21-13-17(3)22(33-26(31)19-11-7-16(2)8-12-19)24-23(21)34-27(35-24)20(14-28)29-4/h13,15-16,18-19H,5-12H2,1-3H3/b27-20+.
What are the key properties of [(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?
[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 510.68 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 58445506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).