(E)-3-(1H-indol-5-yl)-2-methylsulfonylprop-2-enenitrile

C12H10N2O2S — CID 119093630

IUPAC(E)-3-(1H-indol-5-yl)-2-methylsulfonylprop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/c1ccc2[nH]ccc2c1
InChIInChI=1S/C12H10N2O2S/c1-17(15,16)11(8-13)7-9-2-3-12-10(6-9)4-5-14-12/h2-7,14H,1H3/b11-7+
InChIKeyGRXACNBJQBPETR-YRNVUSSQSA-N
MW246.29 g/mol
LogP2.08
Rot. Bonds2

About (E)-3-(1H-indol-5-yl)-2-methylsulfonylprop-2-enenitrile

(E)-3-(1H-indol-5-yl)-2-methylsulfonylprop-2-enenitrile (PubChem CID 119093630) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is (E)-3-(1H-indol-5-yl)-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1H-indol-5-yl)-2-methylsulfonylprop-2-enenitrile
PubChem CID119093630
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name(E)-3-(1H-indol-5-yl)-2-methylsulfonylprop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/c1ccc2[nH]ccc2c1
InChIInChI=1S/C12H10N2O2S/c1-17(15,16)11(8-13)7-9-2-3-12-10(6-9)4-5-14-12/h2-7,14H,1H3/b11-7+
InChIKeyGRXACNBJQBPETR-YRNVUSSQSA-N
XLogP2.08
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-indol-5-yl)-2-methylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(1H-indol-5-yl)-2-methylsulfonylprop-2-enenitrile (CID 119093630) is (E)-3-(1H-indol-5-yl)-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(1H-indol-5-yl)-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(1H-indol-5-yl)-2-methylsulfonylprop-2-enenitrile is CS(=O)(=O)/C(C#N)=C/c1ccc2[nH]ccc2c1.
What is the InChIKey of (E)-3-(1H-indol-5-yl)-2-methylsulfonylprop-2-enenitrile?
The InChIKey is GRXACNBJQBPETR-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-17(15,16)11(8-13)7-9-2-3-12-10(6-9)4-5-14-12/h2-7,14H,1H3/b11-7+.
What are the key properties of (E)-3-(1H-indol-5-yl)-2-methylsulfonylprop-2-enenitrile?
(E)-3-(1H-indol-5-yl)-2-methylsulfonylprop-2-enenitrile has a molecular weight of 246.29 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-indol-5-yl)-2-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 119093630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).