2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-5-(chloromethyl)-1-methylimidazole

C12H11Cl2FN2S — CID 103052229

IUPAC2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-5-(chloromethyl)-1-methylimidazole
SMILESCn1c(CCl)cnc1SCc1cc(Cl)ccc1F
InChIInChI=1S/C12H11Cl2FN2S/c1-17-10(5-13)6-16-12(17)18-7-8-4-9(14)2-3-11(8)15/h2-4,6H,5,7H2,1H3
InChIKeyKJCQYGMEDOZIJO-UHFFFAOYSA-N
MW305.21 g/mol
LogP4.24
Rot. Bonds4

About 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-5-(chloromethyl)-1-methylimidazole

2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-5-(chloromethyl)-1-methylimidazole (PubChem CID 103052229) has the molecular formula C12H11Cl2FN2S and a molecular weight of 305.21 g/mol. Its IUPAC name is 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-5-(chloromethyl)-1-methylimidazole.

Molecular Properties

Compound Name2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-5-(chloromethyl)-1-methylimidazole
PubChem CID103052229
Molecular FormulaC12H11Cl2FN2S
Molecular Weight305.21 g/mol
Exact Mass304.00
IUPAC Name2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-5-(chloromethyl)-1-methylimidazole
SMILESCn1c(CCl)cnc1SCc1cc(Cl)ccc1F
InChIInChI=1S/C12H11Cl2FN2S/c1-17-10(5-13)6-16-12(17)18-7-8-4-9(14)2-3-11(8)15/h2-4,6H,5,7H2,1H3
InChIKeyKJCQYGMEDOZIJO-UHFFFAOYSA-N
XLogP4.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 54.24
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

[2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
CID 111825320
5-(chloromethyl)-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-methylimidazole
CID 113373734
5-(chloromethyl)-2-(2,3-dihydro-1H-inden-5-ylmethylsulfanyl)-1-methylimidazole
CID 113373715
5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole
CID 113373719
5-(chloromethyl)-1-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]imidazole
CID 116628332
[2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
CID 106994866
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 134065498
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 103046802
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 103046801
5-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]-1-methylimidazole
CID 2747525
4-chloro-2-(ethylsulfanylmethyl)-1-fluorobenzene
CID 126990340
3-chloro-4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]benzamide
CID 102669080

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-5-(chloromethyl)-1-methylimidazole?
The IUPAC name of 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-5-(chloromethyl)-1-methylimidazole (CID 103052229) is 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-5-(chloromethyl)-1-methylimidazole.
What is the SMILES notation for 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-5-(chloromethyl)-1-methylimidazole?
The canonical SMILES for 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-5-(chloromethyl)-1-methylimidazole is Cn1c(CCl)cnc1SCc1cc(Cl)ccc1F.
What is the InChIKey of 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-5-(chloromethyl)-1-methylimidazole?
The InChIKey is KJCQYGMEDOZIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2FN2S/c1-17-10(5-13)6-16-12(17)18-7-8-4-9(14)2-3-11(8)15/h2-4,6H,5,7H2,1H3.
What are the key properties of 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-5-(chloromethyl)-1-methylimidazole?
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-5-(chloromethyl)-1-methylimidazole has a molecular weight of 305.21 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-5-(chloromethyl)-1-methylimidazole is sourced from PubChem (CID 103052229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).