5-chloro-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole

C12H13ClN2OS — CID 53319193

IUPAC5-chloro-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole
SMILESCSc1ccc(OCc2ncc(Cl)n2C)cc1
InChIInChI=1S/C12H13ClN2OS/c1-15-11(13)7-14-12(15)8-16-9-3-5-10(17-2)6-4-9/h3-7H,8H2,1-2H3
InChIKeyAKIMTGOIVGFIKZ-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.37
Rot. Bonds4

About 5-chloro-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole

5-chloro-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole (PubChem CID 53319193) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 5-chloro-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole.

Molecular Properties

Compound Name5-chloro-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole
PubChem CID53319193
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name5-chloro-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole
SMILESCSc1ccc(OCc2ncc(Cl)n2C)cc1
InChIInChI=1S/C12H13ClN2OS/c1-15-11(13)7-14-12(15)8-16-9-3-5-10(17-2)6-4-9/h3-7H,8H2,1-2H3
InChIKeyAKIMTGOIVGFIKZ-UHFFFAOYSA-N
XLogP3.37
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole?
The IUPAC name of 5-chloro-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole (CID 53319193) is 5-chloro-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole.
What is the SMILES notation for 5-chloro-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole?
The canonical SMILES for 5-chloro-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole is CSc1ccc(OCc2ncc(Cl)n2C)cc1.
What is the InChIKey of 5-chloro-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole?
The InChIKey is AKIMTGOIVGFIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-15-11(13)7-14-12(15)8-16-9-3-5-10(17-2)6-4-9/h3-7H,8H2,1-2H3.
What are the key properties of 5-chloro-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole?
5-chloro-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole has a molecular weight of 268.77 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole is sourced from PubChem (CID 53319193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).