3-methyl-5-[(1S)-1-[(S)-(3-methylphenyl)methylsulfinyl]ethyl]-1,2,4-oxadiazole

C13H16N2O2S — CID 95617070

IUPAC3-methyl-5-[(1S)-1-[(S)-(3-methylphenyl)methylsulfinyl]ethyl]-1,2,4-oxadiazole
SMILESCc1cccc(C[S@](=O)[C@@H](C)c2nc(C)no2)c1
InChIInChI=1S/C13H16N2O2S/c1-9-5-4-6-12(7-9)8-18(16)10(2)13-14-11(3)15-17-13/h4-7,10H,8H2,1-3H3/t10-,18-/m0/s1
InChIKeyDISGXTNFKKNKAN-YPMLDQLKSA-N
MW264.35 g/mol
LogP2.70
Rot. Bonds4

About 3-methyl-5-[(1S)-1-[(S)-(3-methylphenyl)methylsulfinyl]ethyl]-1,2,4-oxadiazole

3-methyl-5-[(1S)-1-[(S)-(3-methylphenyl)methylsulfinyl]ethyl]-1,2,4-oxadiazole (PubChem CID 95617070) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-methyl-5-[(1S)-1-[(S)-(3-methylphenyl)methylsulfinyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[(1S)-1-[(S)-(3-methylphenyl)methylsulfinyl]ethyl]-1,2,4-oxadiazole
PubChem CID95617070
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-methyl-5-[(1S)-1-[(S)-(3-methylphenyl)methylsulfinyl]ethyl]-1,2,4-oxadiazole
SMILESCc1cccc(C[S@](=O)[C@@H](C)c2nc(C)no2)c1
InChIInChI=1S/C13H16N2O2S/c1-9-5-4-6-12(7-9)8-18(16)10(2)13-14-11(3)15-17-13/h4-7,10H,8H2,1-3H3/t10-,18-/m0/s1
InChIKeyDISGXTNFKKNKAN-YPMLDQLKSA-N
XLogP2.70
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Cyclobutyl-3-[(4-fluorophenyl)methylsulfonylmethyl]-1,2,4-oxadiazole
CID 2742631
3-methyl-5-[[(E)-3-phenylprop-2-enyl]sulfonylmethyl]-1,2,4-oxadiazole
CID 45822649
3-(Benzenesulfonylmethyl)-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 45825912
3-Ethyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 45870020
5-[(2,5-Dimethylphenyl)methylsulfonylmethyl]-3-ethyl-1,2,4-oxadiazole
CID 45891747
3-Cyclopropyl-5-[(2-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole
CID 45891783
3-Cyclopropyl-5-(2-phenylethylsulfonylmethyl)-1,2,4-oxadiazole
CID 47206842
5-[(2-Chlorophenyl)methylsulfonylmethyl]-3-ethyl-1,2,4-oxadiazole
CID 53519859
3-cyclopropyl-5-[[(E)-3-phenylprop-2-enyl]sulfonylmethyl]-1,2,4-oxadiazole
CID 53524520
3-ethyl-5-[[(E)-3-phenylprop-2-enyl]sulfonylmethyl]-1,2,4-oxadiazole
CID 53525781
3-Ethyl-5-[(2-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole
CID 53527984
5-[(3-Benzyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]-3-ethyl-1,2,4-oxadiazole
CID 53528961

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1S)-1-[(S)-(3-methylphenyl)methylsulfinyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[(1S)-1-[(S)-(3-methylphenyl)methylsulfinyl]ethyl]-1,2,4-oxadiazole (CID 95617070) is 3-methyl-5-[(1S)-1-[(S)-(3-methylphenyl)methylsulfinyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[(1S)-1-[(S)-(3-methylphenyl)methylsulfinyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[(1S)-1-[(S)-(3-methylphenyl)methylsulfinyl]ethyl]-1,2,4-oxadiazole is Cc1cccc(C[S@](=O)[C@@H](C)c2nc(C)no2)c1.
What is the InChIKey of 3-methyl-5-[(1S)-1-[(S)-(3-methylphenyl)methylsulfinyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is DISGXTNFKKNKAN-YPMLDQLKSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9-5-4-6-12(7-9)8-18(16)10(2)13-14-11(3)15-17-13/h4-7,10H,8H2,1-3H3/t10-,18-/m0/s1.
What are the key properties of 3-methyl-5-[(1S)-1-[(S)-(3-methylphenyl)methylsulfinyl]ethyl]-1,2,4-oxadiazole?
3-methyl-5-[(1S)-1-[(S)-(3-methylphenyl)methylsulfinyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 264.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1S)-1-[(S)-(3-methylphenyl)methylsulfinyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95617070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).