2-(chloromethyl)-4-ethoxy-1-(3-methylsulfanylpropyl)benzimidazole

C14H19ClN2OS — CID 113393135

IUPAC2-(chloromethyl)-4-ethoxy-1-(3-methylsulfanylpropyl)benzimidazole
SMILESCCOc1cccc2c1nc(CCl)n2CCCSC
InChIInChI=1S/C14H19ClN2OS/c1-3-18-12-7-4-6-11-14(12)16-13(10-15)17(11)8-5-9-19-2/h4,6-7H,3,5,8-10H2,1-2H3
InChIKeyPJHFPBUMJQCDNU-UHFFFAOYSA-N
MW298.84 g/mol
LogP3.93
Rot. Bonds7

About 2-(chloromethyl)-4-ethoxy-1-(3-methylsulfanylpropyl)benzimidazole

2-(chloromethyl)-4-ethoxy-1-(3-methylsulfanylpropyl)benzimidazole (PubChem CID 113393135) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 2-(chloromethyl)-4-ethoxy-1-(3-methylsulfanylpropyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-ethoxy-1-(3-methylsulfanylpropyl)benzimidazole
PubChem CID113393135
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name2-(chloromethyl)-4-ethoxy-1-(3-methylsulfanylpropyl)benzimidazole
SMILESCCOc1cccc2c1nc(CCl)n2CCCSC
InChIInChI=1S/C14H19ClN2OS/c1-3-18-12-7-4-6-11-14(12)16-13(10-15)17(11)8-5-9-19-2/h4,6-7H,3,5,8-10H2,1-2H3
InChIKeyPJHFPBUMJQCDNU-UHFFFAOYSA-N
XLogP3.93
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
CID 106407105
2-(2-chloroethyl)-4-ethoxy-1-propylbenzimidazole
CID 113393090
2-[[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375657
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
1-butyl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837320
2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole
CID 54920921
2-(chloromethyl)-1-(2-methoxy-2-methylpropyl)-4-propoxybenzimidazole
CID 104763429
5-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
CID 106407212
2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole
CID 63959546
4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326615
2-(2-chloroethyl)-4-ethoxy-1-(1-methylcyclopropyl)benzimidazole
CID 113485688
2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile
CID 104719884

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-ethoxy-1-(3-methylsulfanylpropyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-4-ethoxy-1-(3-methylsulfanylpropyl)benzimidazole (CID 113393135) is 2-(chloromethyl)-4-ethoxy-1-(3-methylsulfanylpropyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-4-ethoxy-1-(3-methylsulfanylpropyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-4-ethoxy-1-(3-methylsulfanylpropyl)benzimidazole is CCOc1cccc2c1nc(CCl)n2CCCSC.
What is the InChIKey of 2-(chloromethyl)-4-ethoxy-1-(3-methylsulfanylpropyl)benzimidazole?
The InChIKey is PJHFPBUMJQCDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-3-18-12-7-4-6-11-14(12)16-13(10-15)17(11)8-5-9-19-2/h4,6-7H,3,5,8-10H2,1-2H3.
What are the key properties of 2-(chloromethyl)-4-ethoxy-1-(3-methylsulfanylpropyl)benzimidazole?
2-(chloromethyl)-4-ethoxy-1-(3-methylsulfanylpropyl)benzimidazole has a molecular weight of 298.84 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-ethoxy-1-(3-methylsulfanylpropyl)benzimidazole is sourced from PubChem (CID 113393135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).