2-(chloromethyl)-1-methyl-5-methylsulfonylbenzimidazole

C10H11ClN2O2S — CID 70545396

IUPAC2-(chloromethyl)-1-methyl-5-methylsulfonylbenzimidazole
SMILESCn1c(CCl)nc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C10H11ClN2O2S/c1-13-9-4-3-7(16(2,14)15)5-8(9)12-10(13)6-11/h3-5H,6H2,1-2H3
InChIKeyXGMSGYKPCPRJHS-UHFFFAOYSA-N
MW258.73 g/mol
LogP1.72
Rot. Bonds2

About 2-(chloromethyl)-1-methyl-5-methylsulfonylbenzimidazole

2-(chloromethyl)-1-methyl-5-methylsulfonylbenzimidazole (PubChem CID 70545396) has the molecular formula C10H11ClN2O2S and a molecular weight of 258.73 g/mol. Its IUPAC name is 2-(chloromethyl)-1-methyl-5-methylsulfonylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-methyl-5-methylsulfonylbenzimidazole
PubChem CID70545396
Molecular FormulaC10H11ClN2O2S
Molecular Weight258.73 g/mol
Exact Mass258.02
IUPAC Name2-(chloromethyl)-1-methyl-5-methylsulfonylbenzimidazole
SMILESCn1c(CCl)nc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C10H11ClN2O2S/c1-13-9-4-3-7(16(2,14)15)5-8(9)12-10(13)6-11/h3-5H,6H2,1-2H3
InChIKeyXGMSGYKPCPRJHS-UHFFFAOYSA-N
XLogP1.72
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 51.72
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-(chloromethyl)-1-methyl-5-methylsulfonylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-methyl-5-methylsulfonylbenzimidazole (CID 70545396) is 2-(chloromethyl)-1-methyl-5-methylsulfonylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-methyl-5-methylsulfonylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-methyl-5-methylsulfonylbenzimidazole is Cn1c(CCl)nc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 2-(chloromethyl)-1-methyl-5-methylsulfonylbenzimidazole?
The InChIKey is XGMSGYKPCPRJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2S/c1-13-9-4-3-7(16(2,14)15)5-8(9)12-10(13)6-11/h3-5H,6H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-methyl-5-methylsulfonylbenzimidazole?
2-(chloromethyl)-1-methyl-5-methylsulfonylbenzimidazole has a molecular weight of 258.73 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-methyl-5-methylsulfonylbenzimidazole is sourced from PubChem (CID 70545396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).