6-chloro-2-(chloromethyl)-1-(2-methylsulfinylpropyl)benzimidazole

C12H14Cl2N2OS — CID 113484388

IUPAC6-chloro-2-(chloromethyl)-1-(2-methylsulfinylpropyl)benzimidazole
SMILESCC(Cn1c(CCl)nc2ccc(Cl)cc21)S(C)=O
InChIInChI=1S/C12H14Cl2N2OS/c1-8(18(2)17)7-16-11-5-9(14)3-4-10(11)15-12(16)6-13/h3-5,8H,6-7H2,1-2H3
InChIKeyFBEUEMCQICAJRB-UHFFFAOYSA-N
MW305.23 g/mol
LogP3.20
Rot. Bonds4

About 6-chloro-2-(chloromethyl)-1-(2-methylsulfinylpropyl)benzimidazole

6-chloro-2-(chloromethyl)-1-(2-methylsulfinylpropyl)benzimidazole (PubChem CID 113484388) has the molecular formula C12H14Cl2N2OS and a molecular weight of 305.23 g/mol. Its IUPAC name is 6-chloro-2-(chloromethyl)-1-(2-methylsulfinylpropyl)benzimidazole.

Molecular Properties

Compound Name6-chloro-2-(chloromethyl)-1-(2-methylsulfinylpropyl)benzimidazole
PubChem CID113484388
Molecular FormulaC12H14Cl2N2OS
Molecular Weight305.23 g/mol
Exact Mass304.02
IUPAC Name6-chloro-2-(chloromethyl)-1-(2-methylsulfinylpropyl)benzimidazole
SMILESCC(Cn1c(CCl)nc2ccc(Cl)cc21)S(C)=O
InChIInChI=1S/C12H14Cl2N2OS/c1-8(18(2)17)7-16-11-5-9(14)3-4-10(11)15-12(16)6-13/h3-5,8H,6-7H2,1-2H3
InChIKeyFBEUEMCQICAJRB-UHFFFAOYSA-N
XLogP3.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 53.20
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-chloro-2-(chloromethyl)-1-(2-methylpropyl)benzimidazole
CID 115470827
2-(chloromethyl)-6-methyl-3-(2-methylsulfinylpropyl)imidazo[4,5-b]pyridine
CID 113484391
2-(chloromethyl)-6-fluoro-1-(3-methylsulfinylbutyl)benzimidazole
CID 113490678
2-[6-chloro-1-(2-methylpropyl)benzimidazol-2-yl]ethanamine
CID 46310938
2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-propan-2-ylacetamide
CID 115471116
1-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 113316328
6-chloro-2-(2-chloroethyl)-1-(2-methylbutyl)benzimidazole
CID 115471463
2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole
CID 113484384
2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]acetamide
CID 115470747
6-bromo-2-(chloromethyl)-1-(2-methylpropyl)benzimidazole
CID 65345262
2-(chloromethyl)-1-(2,3-dimethylbutyl)-6-fluorobenzimidazole
CID 64596575
2-(chloromethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906911

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(chloromethyl)-1-(2-methylsulfinylpropyl)benzimidazole?
The IUPAC name of 6-chloro-2-(chloromethyl)-1-(2-methylsulfinylpropyl)benzimidazole (CID 113484388) is 6-chloro-2-(chloromethyl)-1-(2-methylsulfinylpropyl)benzimidazole.
What is the SMILES notation for 6-chloro-2-(chloromethyl)-1-(2-methylsulfinylpropyl)benzimidazole?
The canonical SMILES for 6-chloro-2-(chloromethyl)-1-(2-methylsulfinylpropyl)benzimidazole is CC(Cn1c(CCl)nc2ccc(Cl)cc21)S(C)=O.
What is the InChIKey of 6-chloro-2-(chloromethyl)-1-(2-methylsulfinylpropyl)benzimidazole?
The InChIKey is FBEUEMCQICAJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2OS/c1-8(18(2)17)7-16-11-5-9(14)3-4-10(11)15-12(16)6-13/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 6-chloro-2-(chloromethyl)-1-(2-methylsulfinylpropyl)benzimidazole?
6-chloro-2-(chloromethyl)-1-(2-methylsulfinylpropyl)benzimidazole has a molecular weight of 305.23 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(chloromethyl)-1-(2-methylsulfinylpropyl)benzimidazole is sourced from PubChem (CID 113484388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).