2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole

C14H18ClFN2S — CID 103593965

IUPAC2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole
SMILESCSC(C)Cn1c(CCCl)nc2cc(F)c(C)cc21
InChIInChI=1S/C14H18ClFN2S/c1-9-6-13-12(7-11(9)16)17-14(4-5-15)18(13)8-10(2)19-3/h6-7,10H,4-5,8H2,1-3H3
InChIKeySISDZZQRFLSJRV-UHFFFAOYSA-N
MW300.83 g/mol
LogP4.02
Rot. Bonds5

About 2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole

2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole (PubChem CID 103593965) has the molecular formula C14H18ClFN2S and a molecular weight of 300.83 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole
PubChem CID103593965
Molecular FormulaC14H18ClFN2S
Molecular Weight300.83 g/mol
Exact Mass300.09
IUPAC Name2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole
SMILESCSC(C)Cn1c(CCCl)nc2cc(F)c(C)cc21
InChIInChI=1S/C14H18ClFN2S/c1-9-6-13-12(7-11(9)16)17-14(4-5-15)18(13)8-10(2)19-3/h6-7,10H,4-5,8H2,1-3H3
InChIKeySISDZZQRFLSJRV-UHFFFAOYSA-N
XLogP4.02
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.02
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-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazol-2-amine
CID 103593126
2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole
CID 103593961
2-(2-chloroethyl)-1-(2-cyclopropylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593824
2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole
CID 103593396
2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole
CID 103593579
5-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420528
2-(2-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylthiophen-2-yl)methyl]benzimidazole
CID 103593857
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 103593576
3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407005
2-(2-chloroethyl)-5-fluoro-6-methyl-1-[2-(triazol-1-yl)ethyl]benzimidazole
CID 103593950
N-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
CID 103593423
2-(2-chloroethyl)-5-fluoro-1-[2-(furan-2-yl)ethyl]-6-methylbenzimidazole
CID 103593513

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole (CID 103593965) is 2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole is CSC(C)Cn1c(CCCl)nc2cc(F)c(C)cc21.
What is the InChIKey of 2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole?
The InChIKey is SISDZZQRFLSJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2S/c1-9-6-13-12(7-11(9)16)17-14(4-5-15)18(13)8-10(2)19-3/h6-7,10H,4-5,8H2,1-3H3.
What are the key properties of 2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole?
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole has a molecular weight of 300.83 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole is sourced from PubChem (CID 103593965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).