(E)-2-methylsulfonyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile

C8H8N2O2S — CID 44607964

IUPAC(E)-2-methylsulfonyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/c1ccc[nH]1
InChIInChI=1S/C8H8N2O2S/c1-13(11,12)8(6-9)5-7-3-2-4-10-7/h2-5,10H,1H3/b8-5+
InChIKeyWPZGDMHEBVYNLZ-VMPITWQZSA-N
MW196.23 g/mol
LogP0.92
Rot. Bonds2

About (E)-2-methylsulfonyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile

(E)-2-methylsulfonyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile (PubChem CID 44607964) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is (E)-2-methylsulfonyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-methylsulfonyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile
PubChem CID44607964
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Name(E)-2-methylsulfonyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/c1ccc[nH]1
InChIInChI=1S/C8H8N2O2S/c1-13(11,12)8(6-9)5-7-3-2-4-10-7/h2-5,10H,1H3/b8-5+
InChIKeyWPZGDMHEBVYNLZ-VMPITWQZSA-N
XLogP0.92
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-methylsulfonyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-methylsulfonyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-methylsulfonyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile (CID 44607964) is (E)-2-methylsulfonyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-methylsulfonyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-methylsulfonyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile is CS(=O)(=O)/C(C#N)=C/c1ccc[nH]1.
What is the InChIKey of (E)-2-methylsulfonyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The InChIKey is WPZGDMHEBVYNLZ-VMPITWQZSA-N. The full InChI is InChI=1S/C8H8N2O2S/c1-13(11,12)8(6-9)5-7-3-2-4-10-7/h2-5,10H,1H3/b8-5+.
What are the key properties of (E)-2-methylsulfonyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
(E)-2-methylsulfonyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile has a molecular weight of 196.23 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylsulfonyl-3-(1H-pyrrol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 44607964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).