2-[1-(2-methylsulfonylethyl)pyrrol-2-yl]acetonitrile

C9H12N2O2S — CID 57123654

IUPAC2-[1-(2-methylsulfonylethyl)pyrrol-2-yl]acetonitrile
SMILESCS(=O)(=O)CCn1cccc1CC#N
InChIInChI=1S/C9H12N2O2S/c1-14(12,13)8-7-11-6-2-3-9(11)4-5-10/h2-3,6H,4,7-8H2,1H3
InChIKeyXYDBAFMHVZMEKX-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.60
Rot. Bonds4

About 2-[1-(2-methylsulfonylethyl)pyrrol-2-yl]acetonitrile

2-[1-(2-methylsulfonylethyl)pyrrol-2-yl]acetonitrile (PubChem CID 57123654) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-[1-(2-methylsulfonylethyl)pyrrol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-methylsulfonylethyl)pyrrol-2-yl]acetonitrile
PubChem CID57123654
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name2-[1-(2-methylsulfonylethyl)pyrrol-2-yl]acetonitrile
SMILESCS(=O)(=O)CCn1cccc1CC#N
InChIInChI=1S/C9H12N2O2S/c1-14(12,13)8-7-11-6-2-3-9(11)4-5-10/h2-3,6H,4,7-8H2,1H3
InChIKeyXYDBAFMHVZMEKX-UHFFFAOYSA-N
XLogP0.60
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylsulfonylethyl)pyrrol-2-yl]acetonitrile?
The IUPAC name of 2-[1-(2-methylsulfonylethyl)pyrrol-2-yl]acetonitrile (CID 57123654) is 2-[1-(2-methylsulfonylethyl)pyrrol-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-methylsulfonylethyl)pyrrol-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-methylsulfonylethyl)pyrrol-2-yl]acetonitrile is CS(=O)(=O)CCn1cccc1CC#N.
What is the InChIKey of 2-[1-(2-methylsulfonylethyl)pyrrol-2-yl]acetonitrile?
The InChIKey is XYDBAFMHVZMEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-14(12,13)8-7-11-6-2-3-9(11)4-5-10/h2-3,6H,4,7-8H2,1H3.
What are the key properties of 2-[1-(2-methylsulfonylethyl)pyrrol-2-yl]acetonitrile?
2-[1-(2-methylsulfonylethyl)pyrrol-2-yl]acetonitrile has a molecular weight of 212.27 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylsulfonylethyl)pyrrol-2-yl]acetonitrile is sourced from PubChem (CID 57123654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).