3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-1,2-oxazole

C13H15NO3S — CID 4685085

IUPAC3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-1,2-oxazole
SMILESCc1ccc(S(=O)(=O)Cc2c(C)noc2C)cc1
InChIInChI=1S/C13H15NO3S/c1-9-4-6-12(7-5-9)18(15,16)8-13-10(2)14-17-11(13)3/h4-7H,8H2,1-3H3
InChIKeyQDYVRZXJHHSIDJ-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.57
Rot. Bonds3

About 3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-1,2-oxazole

3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-1,2-oxazole (PubChem CID 4685085) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-1,2-oxazole
PubChem CID4685085
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-1,2-oxazole
SMILESCc1ccc(S(=O)(=O)Cc2c(C)noc2C)cc1
InChIInChI=1S/C13H15NO3S/c1-9-4-6-12(7-5-9)18(15,16)8-13-10(2)14-17-11(13)3/h4-7H,8H2,1-3H3
InChIKeyQDYVRZXJHHSIDJ-UHFFFAOYSA-N
XLogP2.57
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-1,2-oxazole (CID 4685085) is 3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-1,2-oxazole is Cc1ccc(S(=O)(=O)Cc2c(C)noc2C)cc1.
What is the InChIKey of 3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-1,2-oxazole?
The InChIKey is QDYVRZXJHHSIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-9-4-6-12(7-5-9)18(15,16)8-13-10(2)14-17-11(13)3/h4-7H,8H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-1,2-oxazole?
3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-1,2-oxazole has a molecular weight of 265.33 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-1,2-oxazole is sourced from PubChem (CID 4685085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).