2-(1-chloroethyl)-1-(4-ethylsulfanylbutan-2-yl)-5-fluoro-6-methylbenzimidazole

C16H22ClFN2S — CID 103594064

IUPAC2-(1-chloroethyl)-1-(4-ethylsulfanylbutan-2-yl)-5-fluoro-6-methylbenzimidazole
SMILESCCSCCC(C)n1c(C(C)Cl)nc2cc(F)c(C)cc21
InChIInChI=1S/C16H22ClFN2S/c1-5-21-7-6-11(3)20-15-8-10(2)13(18)9-14(15)19-16(20)12(4)17/h8-9,11-12H,5-7H2,1-4H3
InChIKeyOHUXTMLRLJDVDW-UHFFFAOYSA-N
MW328.88 g/mol
LogP5.49
Rot. Bonds6

About 2-(1-chloroethyl)-1-(4-ethylsulfanylbutan-2-yl)-5-fluoro-6-methylbenzimidazole

2-(1-chloroethyl)-1-(4-ethylsulfanylbutan-2-yl)-5-fluoro-6-methylbenzimidazole (PubChem CID 103594064) has the molecular formula C16H22ClFN2S and a molecular weight of 328.88 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(4-ethylsulfanylbutan-2-yl)-5-fluoro-6-methylbenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(4-ethylsulfanylbutan-2-yl)-5-fluoro-6-methylbenzimidazole
PubChem CID103594064
Molecular FormulaC16H22ClFN2S
Molecular Weight328.88 g/mol
Exact Mass328.12
IUPAC Name2-(1-chloroethyl)-1-(4-ethylsulfanylbutan-2-yl)-5-fluoro-6-methylbenzimidazole
SMILESCCSCCC(C)n1c(C(C)Cl)nc2cc(F)c(C)cc21
InChIInChI=1S/C16H22ClFN2S/c1-5-21-7-6-11(3)20-15-8-10(2)13(18)9-14(15)19-16(20)12(4)17/h8-9,11-12H,5-7H2,1-4H3
InChIKeyOHUXTMLRLJDVDW-UHFFFAOYSA-N
XLogP5.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.88
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(1-chloroethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole
CID 103593499
2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-fluoro-6-methylbenzimidazole
CID 103593534
2-(1-chloroethyl)-1-(1-cyclopentylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593761
5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole
CID 66086519
2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-methylpropanamide
CID 103593496
2-(1-chloroethyl)-5-fluoro-N,N,6-trimethylbenzimidazol-1-amine
CID 103593916
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methoxybutan-2-yl)benzimidazole
CID 66110641
2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole
CID 103593497
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpentan-2-yl)benzimidazole
CID 66111400
2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole
CID 103594053
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylpentan-2-yl)benzimidazole
CID 66111793
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfinylbutyl)benzimidazole
CID 103594025

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(4-ethylsulfanylbutan-2-yl)-5-fluoro-6-methylbenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(4-ethylsulfanylbutan-2-yl)-5-fluoro-6-methylbenzimidazole (CID 103594064) is 2-(1-chloroethyl)-1-(4-ethylsulfanylbutan-2-yl)-5-fluoro-6-methylbenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(4-ethylsulfanylbutan-2-yl)-5-fluoro-6-methylbenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(4-ethylsulfanylbutan-2-yl)-5-fluoro-6-methylbenzimidazole is CCSCCC(C)n1c(C(C)Cl)nc2cc(F)c(C)cc21.
What is the InChIKey of 2-(1-chloroethyl)-1-(4-ethylsulfanylbutan-2-yl)-5-fluoro-6-methylbenzimidazole?
The InChIKey is OHUXTMLRLJDVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2S/c1-5-21-7-6-11(3)20-15-8-10(2)13(18)9-14(15)19-16(20)12(4)17/h8-9,11-12H,5-7H2,1-4H3.
What are the key properties of 2-(1-chloroethyl)-1-(4-ethylsulfanylbutan-2-yl)-5-fluoro-6-methylbenzimidazole?
2-(1-chloroethyl)-1-(4-ethylsulfanylbutan-2-yl)-5-fluoro-6-methylbenzimidazole has a molecular weight of 328.88 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(4-ethylsulfanylbutan-2-yl)-5-fluoro-6-methylbenzimidazole is sourced from PubChem (CID 103594064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).