2-(1-methylimidazol-2-yl)sulfonylacetonitrile

C6H7N3O2S — CID 5201440

IUPAC2-(1-methylimidazol-2-yl)sulfonylacetonitrile
SMILESCn1ccnc1S(=O)(=O)CC#N
InChIInChI=1S/C6H7N3O2S/c1-9-4-3-8-6(9)12(10,11)5-2-7/h3-4H,5H2,1H3
InChIKeyOYILDXVDUGFESJ-UHFFFAOYSA-N
MW185.21 g/mol
LogP-0.28
Rot. Bonds2

About 2-(1-methylimidazol-2-yl)sulfonylacetonitrile

2-(1-methylimidazol-2-yl)sulfonylacetonitrile (PubChem CID 5201440) has the molecular formula C6H7N3O2S and a molecular weight of 185.21 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfonylacetonitrile
PubChem CID5201440
Molecular FormulaC6H7N3O2S
Molecular Weight185.21 g/mol
Exact Mass185.03
IUPAC Name2-(1-methylimidazol-2-yl)sulfonylacetonitrile
SMILESCn1ccnc1S(=O)(=O)CC#N
InChIInChI=1S/C6H7N3O2S/c1-9-4-3-8-6(9)12(10,11)5-2-7/h3-4H,5H2,1H3
InChIKeyOYILDXVDUGFESJ-UHFFFAOYSA-N
XLogP-0.28
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.21
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfonylacetonitrile?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfonylacetonitrile (CID 5201440) is 2-(1-methylimidazol-2-yl)sulfonylacetonitrile.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfonylacetonitrile?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfonylacetonitrile is Cn1ccnc1S(=O)(=O)CC#N.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfonylacetonitrile?
The InChIKey is OYILDXVDUGFESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2S/c1-9-4-3-8-6(9)12(10,11)5-2-7/h3-4H,5H2,1H3.
What are the key properties of 2-(1-methylimidazol-2-yl)sulfonylacetonitrile?
2-(1-methylimidazol-2-yl)sulfonylacetonitrile has a molecular weight of 185.21 g/mol, XLogP of -0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfonylacetonitrile is sourced from PubChem (CID 5201440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).