5-(chloromethyl)-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-methylimidazole

C14H17ClN2OS — CID 113373734

IUPAC5-(chloromethyl)-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-methylimidazole
SMILESCOc1ccc(C)cc1CSc1ncc(CCl)n1C
InChIInChI=1S/C14H17ClN2OS/c1-10-4-5-13(18-3)11(6-10)9-19-14-16-8-12(7-15)17(14)2/h4-6,8H,7,9H2,1-3H3
InChIKeyYUSHHIDPLWJZSL-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.77
Rot. Bonds5

About 5-(chloromethyl)-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-methylimidazole

5-(chloromethyl)-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-methylimidazole (PubChem CID 113373734) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 5-(chloromethyl)-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-methylimidazole.

Molecular Properties

Compound Name5-(chloromethyl)-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-methylimidazole
PubChem CID113373734
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name5-(chloromethyl)-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-methylimidazole
SMILESCOc1ccc(C)cc1CSc1ncc(CCl)n1C
InChIInChI=1S/C14H17ClN2OS/c1-10-4-5-13(18-3)11(6-10)9-19-14-16-8-12(7-15)17(14)2/h4-6,8H,7,9H2,1-3H3
InChIKeyYUSHHIDPLWJZSL-UHFFFAOYSA-N
XLogP3.77
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-5-(chloromethyl)-1-methylimidazole
CID 103052229
3-(furan-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 7629920
4-chloro-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-2-methylpyridazin-3-one
CID 75379568
5-(chloromethyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]-1-methylimidazole
CID 113373719
[2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
CID 66150688
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-methylaniline
CID 43302415
5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 8944164
4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 9346379
4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde
CID 46479695
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7870112
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 7646812

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-methylimidazole?
The IUPAC name of 5-(chloromethyl)-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-methylimidazole (CID 113373734) is 5-(chloromethyl)-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-methylimidazole.
What is the SMILES notation for 5-(chloromethyl)-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-methylimidazole?
The canonical SMILES for 5-(chloromethyl)-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-methylimidazole is COc1ccc(C)cc1CSc1ncc(CCl)n1C.
What is the InChIKey of 5-(chloromethyl)-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-methylimidazole?
The InChIKey is YUSHHIDPLWJZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-10-4-5-13(18-3)11(6-10)9-19-14-16-8-12(7-15)17(14)2/h4-6,8H,7,9H2,1-3H3.
What are the key properties of 5-(chloromethyl)-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-methylimidazole?
5-(chloromethyl)-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-methylimidazole has a molecular weight of 296.82 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-methylimidazole is sourced from PubChem (CID 113373734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).