(2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile

C12H6N2O2S — CID 59942900

IUPAC(2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C(=C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C12H6N2O2S/c1-8-12(10(7-13)14-2)9-5-3-4-6-11(9)17(8,15)16/h3-6H,1H2/b12-10+
InChIKeyXHWLWPIWKFTBRH-ZRDIBKRKSA-N
MW242.26 g/mol
LogP2.14
Rot. Bonds

About (2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile

(2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile (PubChem CID 59942900) has the molecular formula C12H6N2O2S and a molecular weight of 242.26 g/mol. Its IUPAC name is (2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile
PubChem CID59942900
Molecular FormulaC12H6N2O2S
Molecular Weight242.26 g/mol
Exact Mass242.01
IUPAC Name(2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C(=C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C12H6N2O2S/c1-8-12(10(7-13)14-2)9-5-3-4-6-11(9)17(8,15)16/h3-6H,1H2/b12-10+
InChIKeyXHWLWPIWKFTBRH-ZRDIBKRKSA-N
XLogP2.14
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile?
The IUPAC name of (2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile (CID 59942900) is (2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile.
What is the SMILES notation for (2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile?
The canonical SMILES for (2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile is [C-]#[N+]/C(C#N)=C1\C(=C)S(=O)(=O)c2ccccc21.
What is the InChIKey of (2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile?
The InChIKey is XHWLWPIWKFTBRH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H6N2O2S/c1-8-12(10(7-13)14-2)9-5-3-4-6-11(9)17(8,15)16/h3-6H,1H2/b12-10+.
What are the key properties of (2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile?
(2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile has a molecular weight of 242.26 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile is sourced from PubChem (CID 59942900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).