2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole

C13H17ClN2O2S — CID 113484384

IUPAC2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole
SMILESCOc1cccc2c1nc(CCl)n2CC(C)S(C)=O
InChIInChI=1S/C13H17ClN2O2S/c1-9(19(3)17)8-16-10-5-4-6-11(18-2)13(10)15-12(16)7-14/h4-6,9H,7-8H2,1-3H3
InChIKeyJCBHPYJGANRAKB-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.55
Rot. Bonds5

About 2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole

2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole (PubChem CID 113484384) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole
PubChem CID113484384
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole
SMILESCOc1cccc2c1nc(CCl)n2CC(C)S(C)=O
InChIInChI=1S/C13H17ClN2O2S/c1-9(19(3)17)8-16-10-5-4-6-11(18-2)13(10)15-12(16)7-14/h4-6,9H,7-8H2,1-3H3
InChIKeyJCBHPYJGANRAKB-UHFFFAOYSA-N
XLogP2.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.55
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-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide
CID 113393109
6-chloro-2-(chloromethyl)-1-(2-methylsulfinylpropyl)benzimidazole
CID 113484388
4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326615
5-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
CID 106407212
4-methyl-1-(2-methylsulfinylpropyl)benzimidazol-2-amine
CID 114041695
4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
CID 113459144
2-(chloromethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole
CID 102699464
4-chloro-2-(chloromethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole
CID 104837341
2-(chloromethyl)-4-methoxy-1-(1-methoxybutan-2-yl)benzimidazole
CID 113393137
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
CID 102699503
2-(chloromethyl)-6-methyl-3-(2-methylsulfinylpropyl)imidazo[4,5-b]pyridine
CID 113484391
4-methoxy-1-(2-propan-2-yloxyethyl)benzimidazol-2-amine
CID 113450500

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole (CID 113484384) is 2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole is COc1cccc2c1nc(CCl)n2CC(C)S(C)=O.
What is the InChIKey of 2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole?
The InChIKey is JCBHPYJGANRAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-9(19(3)17)8-16-10-5-4-6-11(18-2)13(10)15-12(16)7-14/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole?
2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole has a molecular weight of 300.81 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole is sourced from PubChem (CID 113484384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).