4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzonitrile

C13H11N3OS — CID 4056556

IUPAC4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzonitrile
SMILESCn1ccnc1SCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H11N3OS/c1-16-7-6-15-13(16)18-9-12(17)11-4-2-10(8-14)3-5-11/h2-7H,9H2,1H3
InChIKeyZPQOCSUWXJPFJM-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.27
Rot. Bonds4

About 4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzonitrile

4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzonitrile (PubChem CID 4056556) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzonitrile
PubChem CID4056556
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzonitrile
SMILESCn1ccnc1SCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H11N3OS/c1-16-7-6-15-13(16)18-9-12(17)11-4-2-10(8-14)3-5-11/h2-7H,9H2,1H3
InChIKeyZPQOCSUWXJPFJM-UHFFFAOYSA-N
XLogP2.27
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzonitrile?
The IUPAC name of 4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzonitrile (CID 4056556) is 4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzonitrile.
What is the SMILES notation for 4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzonitrile?
The canonical SMILES for 4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzonitrile is Cn1ccnc1SCC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzonitrile?
The InChIKey is ZPQOCSUWXJPFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-16-7-6-15-13(16)18-9-12(17)11-4-2-10(8-14)3-5-11/h2-7H,9H2,1H3.
What are the key properties of 4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzonitrile?
4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzonitrile has a molecular weight of 257.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzonitrile is sourced from PubChem (CID 4056556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).