2-thiophen-2-ylsulfonylacetonitrile

C6H5NO2S2 — CID 589922

IUPAC2-thiophen-2-ylsulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1cccs1
InChIInChI=1S/C6H5NO2S2/c7-3-5-11(8,9)6-2-1-4-10-6/h1-2,4H,5H2
InChIKeyJWLFPYPXODBUFB-UHFFFAOYSA-N
MW187.25 g/mol
LogP1.05
Rot. Bonds2

About 2-thiophen-2-ylsulfonylacetonitrile

2-thiophen-2-ylsulfonylacetonitrile (PubChem CID 589922) has the molecular formula C6H5NO2S2 and a molecular weight of 187.25 g/mol. Its IUPAC name is 2-thiophen-2-ylsulfonylacetonitrile.

Molecular Properties

Compound Name2-thiophen-2-ylsulfonylacetonitrile
PubChem CID589922
Molecular FormulaC6H5NO2S2
Molecular Weight187.25 g/mol
Exact Mass186.98
IUPAC Name2-thiophen-2-ylsulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1cccs1
InChIInChI=1S/C6H5NO2S2/c7-3-5-11(8,9)6-2-1-4-10-6/h1-2,4H,5H2
InChIKeyJWLFPYPXODBUFB-UHFFFAOYSA-N
XLogP1.05
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Thiophenesulfonamide
CID 72881
2-Thiophenesulfonyl chloride
CID 85518
N-methylthiophene-2-sulfonamide
CID 769092
Thiophene-3-sulfonamide
CID 1201388
2-Methylsulfonylthiophene
CID 707933
3-(Methylsulfonyl)thiophene
CID 248648
Thiophene-3-sulfonyl Chloride
CID 2776378
Thiophene-2-sulfonyl fluoride
CID 19098976
Sodium thiophene-2-sulfinate
CID 23674657
Thiophene-2-sulfonic acid
CID 165170
2-(2-Thienylsulfonyl)ethanethioamide
CID 2778709
2-Thiophenesulfonic acid, sodium salt
CID 23673643

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylsulfonylacetonitrile?
The IUPAC name of 2-thiophen-2-ylsulfonylacetonitrile (CID 589922) is 2-thiophen-2-ylsulfonylacetonitrile.
What is the SMILES notation for 2-thiophen-2-ylsulfonylacetonitrile?
The canonical SMILES for 2-thiophen-2-ylsulfonylacetonitrile is N#CCS(=O)(=O)c1cccs1.
What is the InChIKey of 2-thiophen-2-ylsulfonylacetonitrile?
The InChIKey is JWLFPYPXODBUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2S2/c7-3-5-11(8,9)6-2-1-4-10-6/h1-2,4H,5H2.
What are the key properties of 2-thiophen-2-ylsulfonylacetonitrile?
2-thiophen-2-ylsulfonylacetonitrile has a molecular weight of 187.25 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylsulfonylacetonitrile is sourced from PubChem (CID 589922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).