1-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]imidazole

C13H16N2O2S2 — CID 588101

IUPAC1-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]imidazole
SMILESCc1ccc(S(=O)(=O)CCSc2nccn2C)cc1
InChIInChI=1S/C13H16N2O2S2/c1-11-3-5-12(6-4-11)19(16,17)10-9-18-13-14-7-8-15(13)2/h3-8H,9-10H2,1-2H3
InChIKeyJJBRKGIWDBNJLT-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.29
Rot. Bonds5

About 1-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]imidazole

1-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]imidazole (PubChem CID 588101) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 1-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]imidazole.

Molecular Properties

Compound Name1-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]imidazole
PubChem CID588101
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name1-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]imidazole
SMILESCc1ccc(S(=O)(=O)CCSc2nccn2C)cc1
InChIInChI=1S/C13H16N2O2S2/c1-11-3-5-12(6-4-11)19(16,17)10-9-18-13-14-7-8-15(13)2/h3-8H,9-10H2,1-2H3
InChIKeyJJBRKGIWDBNJLT-UHFFFAOYSA-N
XLogP2.29
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]imidazole?
The IUPAC name of 1-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]imidazole (CID 588101) is 1-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]imidazole.
What is the SMILES notation for 1-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]imidazole?
The canonical SMILES for 1-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]imidazole is Cc1ccc(S(=O)(=O)CCSc2nccn2C)cc1.
What is the InChIKey of 1-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]imidazole?
The InChIKey is JJBRKGIWDBNJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-11-3-5-12(6-4-11)19(16,17)10-9-18-13-14-7-8-15(13)2/h3-8H,9-10H2,1-2H3.
What are the key properties of 1-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]imidazole?
1-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]imidazole has a molecular weight of 296.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]imidazole is sourced from PubChem (CID 588101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).