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

C14H14ClN3S — CID 107297311

IUPAC2-(chloromethyl)-3-(thiolan-3-ylmethyl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CCl)n(CC3CCSC3)c2c1
InChIInChI=1S/C14H14ClN3S/c15-6-14-17-12-2-1-10(7-16)5-13(12)18(14)8-11-3-4-19-9-11/h1-2,5,11H,3-4,6,8-9H2
InChIKeyHITPXRIWXVUIKL-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.40
Rot. Bonds3

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

2-(chloromethyl)-3-(thiolan-3-ylmethyl)benzimidazole-5-carbonitrile (PubChem CID 107297311) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(thiolan-3-ylmethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-3-(thiolan-3-ylmethyl)benzimidazole-5-carbonitrile
PubChem CID107297311
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name2-(chloromethyl)-3-(thiolan-3-ylmethyl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CCl)n(CC3CCSC3)c2c1
InChIInChI=1S/C14H14ClN3S/c15-6-14-17-12-2-1-10(7-16)5-13(12)18(14)8-11-3-4-19-9-11/h1-2,5,11H,3-4,6,8-9H2
InChIKeyHITPXRIWXVUIKL-UHFFFAOYSA-N
XLogP3.40
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile
CID 113444574
2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile
CID 104715486
2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715900
2-sulfanylidene-3-(thiolan-3-ylmethyl)-1H-benzimidazole-5-carbonitrile
CID 107297112
2-(chloromethyl)-4-fluoro-1-(thiolan-3-ylmethyl)benzimidazole
CID 107297263
2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 106004953
2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile
CID 104715292
2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715267
2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 113444546
2-(2-chloroethyl)-3-cyclopentylbenzimidazole-5-carbonitrile
CID 104715274
2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile
CID 104715767
2-(cyclopropylmethyl)-3-methylbenzimidazole-5-carbonitrile
CID 104712508

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(thiolan-3-ylmethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(chloromethyl)-3-(thiolan-3-ylmethyl)benzimidazole-5-carbonitrile (CID 107297311) is 2-(chloromethyl)-3-(thiolan-3-ylmethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-3-(thiolan-3-ylmethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-3-(thiolan-3-ylmethyl)benzimidazole-5-carbonitrile is N#Cc1ccc2nc(CCl)n(CC3CCSC3)c2c1.
What is the InChIKey of 2-(chloromethyl)-3-(thiolan-3-ylmethyl)benzimidazole-5-carbonitrile?
The InChIKey is HITPXRIWXVUIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c15-6-14-17-12-2-1-10(7-16)5-13(12)18(14)8-11-3-4-19-9-11/h1-2,5,11H,3-4,6,8-9H2.
What are the key properties of 2-(chloromethyl)-3-(thiolan-3-ylmethyl)benzimidazole-5-carbonitrile?
2-(chloromethyl)-3-(thiolan-3-ylmethyl)benzimidazole-5-carbonitrile has a molecular weight of 291.81 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(thiolan-3-ylmethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 107297311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).