2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile

C15H16ClN3S — CID 104715900

IUPAC2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CCCl)n(CC3CCCS3)c2c1
InChIInChI=1S/C15H16ClN3S/c16-6-5-15-18-13-4-3-11(9-17)8-14(13)19(15)10-12-2-1-7-20-12/h3-4,8,12H,1-2,5-7,10H2
InChIKeyOKBAUBVJHDAJQP-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.58
Rot. Bonds4

About 2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile

2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile (PubChem CID 104715900) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
PubChem CID104715900
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CCCl)n(CC3CCCS3)c2c1
InChIInChI=1S/C15H16ClN3S/c16-6-5-15-18-13-4-3-11(9-17)8-14(13)19(15)10-12-2-1-7-20-12/h3-4,8,12H,1-2,5-7,10H2
InChIKeyOKBAUBVJHDAJQP-UHFFFAOYSA-N
XLogP3.58
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile (CID 104715900) is 2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile is N#Cc1ccc2nc(CCCl)n(CC3CCCS3)c2c1.
What is the InChIKey of 2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile?
The InChIKey is OKBAUBVJHDAJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c16-6-5-15-18-13-4-3-11(9-17)8-14(13)19(15)10-12-2-1-7-20-12/h3-4,8,12H,1-2,5-7,10H2.
What are the key properties of 2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile?
2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile has a molecular weight of 305.83 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).