3-methyl-5-(2-phenylethylsulfonylmethyl)-1,2-oxazole

C13H15NO3S — CID 71941898

IUPAC3-methyl-5-(2-phenylethylsulfonylmethyl)-1,2-oxazole
SMILESCc1cc(CS(=O)(=O)CCc2ccccc2)on1
InChIInChI=1S/C13H15NO3S/c1-11-9-13(17-14-11)10-18(15,16)8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3
InChIKeyCPBVFHCTUZINDQ-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.14
Rot. Bonds5

About 3-methyl-5-(2-phenylethylsulfonylmethyl)-1,2-oxazole

3-methyl-5-(2-phenylethylsulfonylmethyl)-1,2-oxazole (PubChem CID 71941898) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-methyl-5-(2-phenylethylsulfonylmethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-(2-phenylethylsulfonylmethyl)-1,2-oxazole
PubChem CID71941898
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name3-methyl-5-(2-phenylethylsulfonylmethyl)-1,2-oxazole
SMILESCc1cc(CS(=O)(=O)CCc2ccccc2)on1
InChIInChI=1S/C13H15NO3S/c1-11-9-13(17-14-11)10-18(15,16)8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3
InChIKeyCPBVFHCTUZINDQ-UHFFFAOYSA-N
XLogP2.14
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-phenylethylsulfonylmethyl)-1,2-oxazole?
The IUPAC name of 3-methyl-5-(2-phenylethylsulfonylmethyl)-1,2-oxazole (CID 71941898) is 3-methyl-5-(2-phenylethylsulfonylmethyl)-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-(2-phenylethylsulfonylmethyl)-1,2-oxazole?
The canonical SMILES for 3-methyl-5-(2-phenylethylsulfonylmethyl)-1,2-oxazole is Cc1cc(CS(=O)(=O)CCc2ccccc2)on1.
What is the InChIKey of 3-methyl-5-(2-phenylethylsulfonylmethyl)-1,2-oxazole?
The InChIKey is CPBVFHCTUZINDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-11-9-13(17-14-11)10-18(15,16)8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3.
What are the key properties of 3-methyl-5-(2-phenylethylsulfonylmethyl)-1,2-oxazole?
3-methyl-5-(2-phenylethylsulfonylmethyl)-1,2-oxazole has a molecular weight of 265.33 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-phenylethylsulfonylmethyl)-1,2-oxazole is sourced from PubChem (CID 71941898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).