[2-[cyano(isocyano)methylidene]-4-(2-methylpropanoyloxy)-1,3-benzodithiol-7-yl] 2-methylpropanoate

C18H16N2O4S2 — CID 59501872

IUPAC[2-[cyano(isocyano)methylidene]-4-(2-methylpropanoyloxy)-1,3-benzodithiol-7-yl] 2-methylpropanoate
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C(C)C)ccc(OC(=O)C(C)C)c2S1
InChIInChI=1S/C18H16N2O4S2/c1-9(2)16(21)23-12-6-7-13(24-17(22)10(3)4)15-14(12)25-18(26-15)11(8-19)20-5/h6-7,9-10H,1-4H3
InChIKeyUVBNNEKHQSVZSU-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.62
Rot. Bonds4

About [2-[cyano(isocyano)methylidene]-4-(2-methylpropanoyloxy)-1,3-benzodithiol-7-yl] 2-methylpropanoate

[2-[cyano(isocyano)methylidene]-4-(2-methylpropanoyloxy)-1,3-benzodithiol-7-yl] 2-methylpropanoate (PubChem CID 59501872) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is [2-[cyano(isocyano)methylidene]-4-(2-methylpropanoyloxy)-1,3-benzodithiol-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[cyano(isocyano)methylidene]-4-(2-methylpropanoyloxy)-1,3-benzodithiol-7-yl] 2-methylpropanoate
PubChem CID59501872
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC Name[2-[cyano(isocyano)methylidene]-4-(2-methylpropanoyloxy)-1,3-benzodithiol-7-yl] 2-methylpropanoate
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C(C)C)ccc(OC(=O)C(C)C)c2S1
InChIInChI=1S/C18H16N2O4S2/c1-9(2)16(21)23-12-6-7-13(24-17(22)10(3)4)15-14(12)25-18(26-15)11(8-19)20-5/h6-7,9-10H,1-4H3
InChIKeyUVBNNEKHQSVZSU-UHFFFAOYSA-N
XLogP4.62
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.62
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 [2-[cyano(isocyano)methylidene]-4-(2-methylpropanoyloxy)-1,3-benzodithiol-7-yl] 2-methylpropanoate?
The IUPAC name of [2-[cyano(isocyano)methylidene]-4-(2-methylpropanoyloxy)-1,3-benzodithiol-7-yl] 2-methylpropanoate (CID 59501872) is [2-[cyano(isocyano)methylidene]-4-(2-methylpropanoyloxy)-1,3-benzodithiol-7-yl] 2-methylpropanoate.
What is the SMILES notation for [2-[cyano(isocyano)methylidene]-4-(2-methylpropanoyloxy)-1,3-benzodithiol-7-yl] 2-methylpropanoate?
The canonical SMILES for [2-[cyano(isocyano)methylidene]-4-(2-methylpropanoyloxy)-1,3-benzodithiol-7-yl] 2-methylpropanoate is [C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C(C)C)ccc(OC(=O)C(C)C)c2S1.
What is the InChIKey of [2-[cyano(isocyano)methylidene]-4-(2-methylpropanoyloxy)-1,3-benzodithiol-7-yl] 2-methylpropanoate?
The InChIKey is UVBNNEKHQSVZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c1-9(2)16(21)23-12-6-7-13(24-17(22)10(3)4)15-14(12)25-18(26-15)11(8-19)20-5/h6-7,9-10H,1-4H3.
What are the key properties of [2-[cyano(isocyano)methylidene]-4-(2-methylpropanoyloxy)-1,3-benzodithiol-7-yl] 2-methylpropanoate?
[2-[cyano(isocyano)methylidene]-4-(2-methylpropanoyloxy)-1,3-benzodithiol-7-yl] 2-methylpropanoate has a molecular weight of 388.47 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyano(isocyano)methylidene]-4-(2-methylpropanoyloxy)-1,3-benzodithiol-7-yl] 2-methylpropanoate is sourced from PubChem (CID 59501872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).