2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]propanenitrile

C12H13N3OS — CID 114266467

IUPAC2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]propanenitrile
SMILESCC(C#N)OCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C12H13N3OS/c1-9(8-13)16-6-7-17-12-14-10-4-2-3-5-11(10)15-12/h2-5,9H,6-7H2,1H3,(H,14,15)
InChIKeyGDITYNHGUGRDPO-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.58
Rot. Bonds5

About 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]propanenitrile

2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]propanenitrile (PubChem CID 114266467) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]propanenitrile.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]propanenitrile
PubChem CID114266467
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]propanenitrile
SMILESCC(C#N)OCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C12H13N3OS/c1-9(8-13)16-6-7-17-12-14-10-4-2-3-5-11(10)15-12/h2-5,9H,6-7H2,1H3,(H,14,15)
InChIKeyGDITYNHGUGRDPO-UHFFFAOYSA-N
XLogP2.58
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile
CID 43242882
2-[2-(2-propan-2-ylphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 45007668
4-(1H-benzimidazol-2-ylsulfanyl)-2-(ethylamino)butanenitrile
CID 63053189
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethanamine
CID 22675414
5-(1H-benzimidazol-2-ylsulfanyl)pentan-2-amine
CID 64621123
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
2-(1H-benzimidazol-2-ylsulfanyl)propanedinitrile
CID 2814568
4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine
CID 64621689
2-[2-(3-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole
CID 16539500
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]propanenitrile?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]propanenitrile (CID 114266467) is 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]propanenitrile.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]propanenitrile?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]propanenitrile is CC(C#N)OCCSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]propanenitrile?
The InChIKey is GDITYNHGUGRDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-9(8-13)16-6-7-17-12-14-10-4-2-3-5-11(10)15-12/h2-5,9H,6-7H2,1H3,(H,14,15).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]propanenitrile?
2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]propanenitrile has a molecular weight of 247.32 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]propanenitrile is sourced from PubChem (CID 114266467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).