2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol

C12H14N2O4S — CID 63349793

IUPAC2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
SMILESCS(=O)(=O)Cc1noc(CC(O)c2ccccc2)n1
InChIInChI=1S/C12H14N2O4S/c1-19(16,17)8-11-13-12(18-14-11)7-10(15)9-5-3-2-4-6-9/h2-6,10,15H,7-8H2,1H3
InChIKeyPBOGAEYKOLTEER-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.89
Rot. Bonds5

About 2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol

2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol (PubChem CID 63349793) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol.

Molecular Properties

Compound Name2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
PubChem CID63349793
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
SMILESCS(=O)(=O)Cc1noc(CC(O)c2ccccc2)n1
InChIInChI=1S/C12H14N2O4S/c1-19(16,17)8-11-13-12(18-14-11)7-10(15)9-5-3-2-4-6-9/h2-6,10,15H,7-8H2,1H3
InChIKeyPBOGAEYKOLTEER-UHFFFAOYSA-N
XLogP0.89
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol?
The IUPAC name of 2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol (CID 63349793) is 2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol.
What is the SMILES notation for 2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol?
The canonical SMILES for 2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol is CS(=O)(=O)Cc1noc(CC(O)c2ccccc2)n1.
What is the InChIKey of 2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol?
The InChIKey is PBOGAEYKOLTEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-19(16,17)8-11-13-12(18-14-11)7-10(15)9-5-3-2-4-6-9/h2-6,10,15H,7-8H2,1H3.
What are the key properties of 2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol?
2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol has a molecular weight of 282.32 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol is sourced from PubChem (CID 63349793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).