6-bromo-2-(1-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole

C14H16BrClN2S — CID 80585799

IUPAC6-bromo-2-(1-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole
SMILESCC(Cl)c1nc2ccc(Br)cc2n1CC1CCCS1
InChIInChI=1S/C14H16BrClN2S/c1-9(16)14-17-12-5-4-10(15)7-13(12)18(14)8-11-3-2-6-19-11/h4-5,7,9,11H,2-3,6,8H2,1H3
InChIKeyWQELLSRBMOXKBF-UHFFFAOYSA-N
MW359.72 g/mol
LogP4.99
Rot. Bonds3

About 6-bromo-2-(1-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole

6-bromo-2-(1-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole (PubChem CID 80585799) has the molecular formula C14H16BrClN2S and a molecular weight of 359.72 g/mol. Its IUPAC name is 6-bromo-2-(1-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(1-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole
PubChem CID80585799
Molecular FormulaC14H16BrClN2S
Molecular Weight359.72 g/mol
Exact Mass357.99
IUPAC Name6-bromo-2-(1-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole
SMILESCC(Cl)c1nc2ccc(Br)cc2n1CC1CCCS1
InChIInChI=1S/C14H16BrClN2S/c1-9(16)14-17-12-5-4-10(15)7-13(12)18(14)8-11-3-2-6-19-11/h4-5,7,9,11H,2-3,6,8H2,1H3
InChIKeyWQELLSRBMOXKBF-UHFFFAOYSA-N
XLogP4.99
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.72
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole
CID 80585779
2-(1-chloroethyl)-6-methoxy-1-(thian-2-ylmethyl)benzimidazole
CID 80609587
2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715901
6-bromo-2-(1-chloroethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479145
6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)benzimidazole
CID 65346717
6-bromo-1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole
CID 65345047
6-chloro-2-(1-chloroethyl)-1-(cyclobutylmethyl)benzimidazole
CID 115471062
6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 115326631
2-[[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 65346321
6-chloro-2-(1-chloroethyl)-1-(cyclopropylmethyl)benzimidazole
CID 115470751
1-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 65346141
4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 65346195

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(1-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole?
The IUPAC name of 6-bromo-2-(1-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole (CID 80585799) is 6-bromo-2-(1-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole.
What is the SMILES notation for 6-bromo-2-(1-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole?
The canonical SMILES for 6-bromo-2-(1-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole is CC(Cl)c1nc2ccc(Br)cc2n1CC1CCCS1.
What is the InChIKey of 6-bromo-2-(1-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole?
The InChIKey is WQELLSRBMOXKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2S/c1-9(16)14-17-12-5-4-10(15)7-13(12)18(14)8-11-3-2-6-19-11/h4-5,7,9,11H,2-3,6,8H2,1H3.
What are the key properties of 6-bromo-2-(1-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole?
6-bromo-2-(1-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole has a molecular weight of 359.72 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole is sourced from PubChem (CID 80585799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).