2-(2-chloroethyl)-4-methyl-1-(3-methylsulfinylpropyl)benzimidazole

C14H19ClN2OS — CID 114041859

IUPAC2-(2-chloroethyl)-4-methyl-1-(3-methylsulfinylpropyl)benzimidazole
SMILESCc1cccc2c1nc(CCCl)n2CCCS(C)=O
InChIInChI=1S/C14H19ClN2OS/c1-11-5-3-6-12-14(11)16-13(7-8-15)17(12)9-4-10-19(2)18/h3,5-6H,4,7-10H2,1-2H3
InChIKeyNGFDHKIVBSXAQL-UHFFFAOYSA-N
MW298.84 g/mol
LogP2.89
Rot. Bonds6

About 2-(2-chloroethyl)-4-methyl-1-(3-methylsulfinylpropyl)benzimidazole

2-(2-chloroethyl)-4-methyl-1-(3-methylsulfinylpropyl)benzimidazole (PubChem CID 114041859) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-methyl-1-(3-methylsulfinylpropyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-methyl-1-(3-methylsulfinylpropyl)benzimidazole
PubChem CID114041859
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name2-(2-chloroethyl)-4-methyl-1-(3-methylsulfinylpropyl)benzimidazole
SMILESCc1cccc2c1nc(CCCl)n2CCCS(C)=O
InChIInChI=1S/C14H19ClN2OS/c1-11-5-3-6-12-14(11)16-13(7-8-15)17(12)9-4-10-19(2)18/h3,5-6H,4,7-10H2,1-2H3
InChIKeyNGFDHKIVBSXAQL-UHFFFAOYSA-N
XLogP2.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 52.89
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

5-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]pentanamide
CID 106240467
2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole
CID 113480256
2-(2-chloroethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106432078
2-[2-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]ethoxy]acetamide
CID 106240669
4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382638
2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
CID 115326562
3-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]butanamide
CID 114041868
4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
CID 104838552
2-(chloromethyl)-1-[2-(furan-2-yl)ethyl]-4-methylbenzimidazole
CID 114041763
N-[2-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]ethyl]acetamide
CID 60788652
2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile
CID 104719349
2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005173

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4-methyl-1-(3-methylsulfinylpropyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-4-methyl-1-(3-methylsulfinylpropyl)benzimidazole (CID 114041859) is 2-(2-chloroethyl)-4-methyl-1-(3-methylsulfinylpropyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-4-methyl-1-(3-methylsulfinylpropyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-4-methyl-1-(3-methylsulfinylpropyl)benzimidazole is Cc1cccc2c1nc(CCCl)n2CCCS(C)=O.
What is the InChIKey of 2-(2-chloroethyl)-4-methyl-1-(3-methylsulfinylpropyl)benzimidazole?
The InChIKey is NGFDHKIVBSXAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-11-5-3-6-12-14(11)16-13(7-8-15)17(12)9-4-10-19(2)18/h3,5-6H,4,7-10H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-4-methyl-1-(3-methylsulfinylpropyl)benzimidazole?
2-(2-chloroethyl)-4-methyl-1-(3-methylsulfinylpropyl)benzimidazole has a molecular weight of 298.84 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-methyl-1-(3-methylsulfinylpropyl)benzimidazole is sourced from PubChem (CID 114041859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).