5-methyl-3-[(2-methylphenyl)methylsulfinylmethyl]-1,2-oxazole

C13H15NO2S — CID 56822254

IUPAC5-methyl-3-[(2-methylphenyl)methylsulfinylmethyl]-1,2-oxazole
SMILESCc1cc(CS(=O)Cc2ccccc2C)no1
InChIInChI=1S/C13H15NO2S/c1-10-5-3-4-6-12(10)8-17(15)9-13-7-11(2)16-14-13/h3-7H,8-9H2,1-2H3
InChIKeyGLWDDSMCROCQQW-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.74
Rot. Bonds4

About 5-methyl-3-[(2-methylphenyl)methylsulfinylmethyl]-1,2-oxazole

5-methyl-3-[(2-methylphenyl)methylsulfinylmethyl]-1,2-oxazole (PubChem CID 56822254) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 5-methyl-3-[(2-methylphenyl)methylsulfinylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[(2-methylphenyl)methylsulfinylmethyl]-1,2-oxazole
PubChem CID56822254
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name5-methyl-3-[(2-methylphenyl)methylsulfinylmethyl]-1,2-oxazole
SMILESCc1cc(CS(=O)Cc2ccccc2C)no1
InChIInChI=1S/C13H15NO2S/c1-10-5-3-4-6-12(10)8-17(15)9-13-7-11(2)16-14-13/h3-7H,8-9H2,1-2H3
InChIKeyGLWDDSMCROCQQW-UHFFFAOYSA-N
XLogP2.74
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2-methylphenyl)methylsulfinylmethyl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[(2-methylphenyl)methylsulfinylmethyl]-1,2-oxazole (CID 56822254) is 5-methyl-3-[(2-methylphenyl)methylsulfinylmethyl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[(2-methylphenyl)methylsulfinylmethyl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[(2-methylphenyl)methylsulfinylmethyl]-1,2-oxazole is Cc1cc(CS(=O)Cc2ccccc2C)no1.
What is the InChIKey of 5-methyl-3-[(2-methylphenyl)methylsulfinylmethyl]-1,2-oxazole?
The InChIKey is GLWDDSMCROCQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-10-5-3-4-6-12(10)8-17(15)9-13-7-11(2)16-14-13/h3-7H,8-9H2,1-2H3.
What are the key properties of 5-methyl-3-[(2-methylphenyl)methylsulfinylmethyl]-1,2-oxazole?
5-methyl-3-[(2-methylphenyl)methylsulfinylmethyl]-1,2-oxazole has a molecular weight of 249.34 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2-methylphenyl)methylsulfinylmethyl]-1,2-oxazole is sourced from PubChem (CID 56822254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).