6-bromo-2-(chloromethyl)-1-(2-methyl-2-methylsulfanylpropyl)benzimidazole

C13H16BrClN2S — CID 113479176

IUPAC6-bromo-2-(chloromethyl)-1-(2-methyl-2-methylsulfanylpropyl)benzimidazole
SMILESCSC(C)(C)Cn1c(CCl)nc2ccc(Br)cc21
InChIInChI=1S/C13H16BrClN2S/c1-13(2,18-3)8-17-11-6-9(14)4-5-10(11)16-12(17)7-15/h4-6H,7-8H2,1-3H3
InChIKeyGEVZRPNXPZKUNT-UHFFFAOYSA-N
MW347.71 g/mol
LogP4.68
Rot. Bonds4

About 6-bromo-2-(chloromethyl)-1-(2-methyl-2-methylsulfanylpropyl)benzimidazole

6-bromo-2-(chloromethyl)-1-(2-methyl-2-methylsulfanylpropyl)benzimidazole (PubChem CID 113479176) has the molecular formula C13H16BrClN2S and a molecular weight of 347.71 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-1-(2-methyl-2-methylsulfanylpropyl)benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-1-(2-methyl-2-methylsulfanylpropyl)benzimidazole
PubChem CID113479176
Molecular FormulaC13H16BrClN2S
Molecular Weight347.71 g/mol
Exact Mass345.99
IUPAC Name6-bromo-2-(chloromethyl)-1-(2-methyl-2-methylsulfanylpropyl)benzimidazole
SMILESCSC(C)(C)Cn1c(CCl)nc2ccc(Br)cc21
InChIInChI=1S/C13H16BrClN2S/c1-13(2,18-3)8-17-11-6-9(14)4-5-10(11)16-12(17)7-15/h4-6H,7-8H2,1-3H3
InChIKeyGEVZRPNXPZKUNT-UHFFFAOYSA-N
XLogP4.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.71
LogP ≤ 54.68
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

6-bromo-2-(chloromethyl)-1-(2-methylpropyl)benzimidazole
CID 65345262
1-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 65346142
6-bromo-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
CID 65346146
5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole
CID 64597396
2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N-methylacetamide
CID 65345086
6-bromo-2-(2-chloroethyl)-1-(2-ethoxy-2-methylpropyl)benzimidazole
CID 114943389
6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)benzimidazole
CID 65346716
6-bromo-2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole
CID 65346287
6-bromo-2-(2-chloroethyl)-1-(2-methylbutan-2-yl)benzimidazole
CID 65344548
2-[[6-bromo-2-(chloromethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 65346277
6-bromo-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole
CID 65346012
1-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 113316328

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(chloromethyl)-1-(2-methyl-2-methylsulfanylpropyl)benzimidazole?
The IUPAC name of 6-bromo-2-(chloromethyl)-1-(2-methyl-2-methylsulfanylpropyl)benzimidazole (CID 113479176) is 6-bromo-2-(chloromethyl)-1-(2-methyl-2-methylsulfanylpropyl)benzimidazole.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-1-(2-methyl-2-methylsulfanylpropyl)benzimidazole?
The canonical SMILES for 6-bromo-2-(chloromethyl)-1-(2-methyl-2-methylsulfanylpropyl)benzimidazole is CSC(C)(C)Cn1c(CCl)nc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-2-(chloromethyl)-1-(2-methyl-2-methylsulfanylpropyl)benzimidazole?
The InChIKey is GEVZRPNXPZKUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2S/c1-13(2,18-3)8-17-11-6-9(14)4-5-10(11)16-12(17)7-15/h4-6H,7-8H2,1-3H3.
What are the key properties of 6-bromo-2-(chloromethyl)-1-(2-methyl-2-methylsulfanylpropyl)benzimidazole?
6-bromo-2-(chloromethyl)-1-(2-methyl-2-methylsulfanylpropyl)benzimidazole has a molecular weight of 347.71 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-1-(2-methyl-2-methylsulfanylpropyl)benzimidazole is sourced from PubChem (CID 113479176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).