2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]-1H-imidazole

C12H13ClN2S — CID 79217007

IUPAC2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]-1H-imidazole
SMILESCSc1ccc(C(Cl)Cc2ncc[nH]2)cc1
InChIInChI=1S/C12H13ClN2S/c1-16-10-4-2-9(3-5-10)11(13)8-12-14-6-7-15-12/h2-7,11H,8H2,1H3,(H,14,15)
InChIKeyHYHCSVURRKRQKI-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.65
Rot. Bonds4

About 2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]-1H-imidazole

2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]-1H-imidazole (PubChem CID 79217007) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]-1H-imidazole.

Molecular Properties

Compound Name2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]-1H-imidazole
PubChem CID79217007
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]-1H-imidazole
SMILESCSc1ccc(C(Cl)Cc2ncc[nH]2)cc1
InChIInChI=1S/C12H13ClN2S/c1-16-10-4-2-9(3-5-10)11(13)8-12-14-6-7-15-12/h2-7,11H,8H2,1H3,(H,14,15)
InChIKeyHYHCSVURRKRQKI-UHFFFAOYSA-N
XLogP3.65
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-2-(4-iodophenyl)ethyl]-1H-imidazole
CID 61085033
2-[2-(4-bromophenyl)-2-chloroethyl]-1H-imidazole
CID 61086063
4-[1-chloro-2-(1H-imidazol-2-yl)ethyl]pyridine
CID 114996059
2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1H-imidazole
CID 61086262
2-[2-chloro-2-(3,4-difluorophenyl)ethyl]-1H-imidazole
CID 61085454
N-(1H-imidazol-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 54976562
2-[2-chloro-2-(3-fluoro-4-methoxyphenyl)ethyl]-1H-imidazole
CID 62920751
2-[2-chloro-2-(3-chloro-4-iodophenyl)ethyl]-1H-imidazole
CID 103210719
2-[2-chloro-2-(3-chlorophenyl)ethyl]-1H-imidazole
CID 61086064
2-[2-chloro-2-(2,3-dihydro-1H-inden-5-yl)ethyl]-1H-imidazole
CID 61085662
2-[2-bromo-2-(4-methylphenyl)ethyl]-1H-imidazole
CID 61096176
2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]quinoline
CID 79212762

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]-1H-imidazole?
The IUPAC name of 2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]-1H-imidazole (CID 79217007) is 2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]-1H-imidazole.
What is the SMILES notation for 2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]-1H-imidazole?
The canonical SMILES for 2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]-1H-imidazole is CSc1ccc(C(Cl)Cc2ncc[nH]2)cc1.
What is the InChIKey of 2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]-1H-imidazole?
The InChIKey is HYHCSVURRKRQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c1-16-10-4-2-9(3-5-10)11(13)8-12-14-6-7-15-12/h2-7,11H,8H2,1H3,(H,14,15).
What are the key properties of 2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]-1H-imidazole?
2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]-1H-imidazole has a molecular weight of 252.77 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]-1H-imidazole is sourced from PubChem (CID 79217007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).