2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium bromide

C10H11BrClFN2S — CID 2804272

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium bromide
SMILESFc1cccc(Cl)c1CSC1=[NH+]CCN1.[Br-]
InChIInChI=1S/C10H10ClFN2S.BrH/c11-8-2-1-3-9(12)7(8)6-15-10-13-4-5-14-10;/h1-3H,4-6H2,(H,13,14);1H
InChIKeyFSZVRLHIXFWXAS-UHFFFAOYSA-N
MW325.63 g/mol
LogP-2.24
Rot. Bonds2

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium bromide

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium bromide (PubChem CID 2804272) has the molecular formula C10H11BrClFN2S and a molecular weight of 325.63 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium bromide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium bromide
PubChem CID2804272
Molecular FormulaC10H11BrClFN2S
Molecular Weight325.63 g/mol
Exact Mass323.95
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium bromide
SMILESFc1cccc(Cl)c1CSC1=[NH+]CCN1.[Br-]
InChIInChI=1S/C10H10ClFN2S.BrH/c11-8-2-1-3-9(12)7(8)6-15-10-13-4-5-14-10;/h1-3H,4-6H2,(H,13,14);1H
InChIKeyFSZVRLHIXFWXAS-UHFFFAOYSA-N
XLogP-2.24
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.63
LogP ≤ 5-2.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chlorobenzyl)thio]-4,5-dihydro-1H-imidazole hydrochloride
CID 2936217
2-[(2-Chlorobenzyl)thio]-1,4,5,6-tetrahydropyrimidine hydrochloride
CID 2936645
2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 724187
2-([(2-Fluorophenyl)methyl]sulfanyl)-4,5-dihydro-1H-imidazole
CID 573297
2-{[(2-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 2806596
2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate
CID 660766
2-chloro-6-fluorobenzyl N'-cyano-N-ethylimidothiocarbamate
CID 4290043
2-{[(3-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 23685
2-[(2-fluorobenzyl)thio]-4,5-dihydro-1H-imidazole hydrochloride
CID 2921931
2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium chloride
CID 2806595
2-Imidazoline, 2-((m-chlorobenzyl)thio)-, monohydrobromide
CID 23684
2-{[(4-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 413475

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium bromide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium bromide (CID 2804272) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium bromide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium bromide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium bromide is Fc1cccc(Cl)c1CSC1=[NH+]CCN1.[Br-].
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium bromide?
The InChIKey is FSZVRLHIXFWXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN2S.BrH/c11-8-2-1-3-9(12)7(8)6-15-10-13-4-5-14-10;/h1-3H,4-6H2,(H,13,14);1H.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium bromide?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium bromide has a molecular weight of 325.63 g/mol, XLogP of -2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium bromide is sourced from PubChem (CID 2804272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).