5-(1-benzylsulfonylethyl)-3-methyl-1,2,4-oxadiazole

C12H14N2O3S — CID 47206683

IUPAC5-(1-benzylsulfonylethyl)-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(C(C)S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C12H14N2O3S/c1-9(12-13-10(2)14-17-12)18(15,16)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChIKeyKVCHWRBDQQYDRW-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.05
Rot. Bonds4

About 5-(1-benzylsulfonylethyl)-3-methyl-1,2,4-oxadiazole

5-(1-benzylsulfonylethyl)-3-methyl-1,2,4-oxadiazole (PubChem CID 47206683) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 5-(1-benzylsulfonylethyl)-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-benzylsulfonylethyl)-3-methyl-1,2,4-oxadiazole
PubChem CID47206683
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name5-(1-benzylsulfonylethyl)-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(C(C)S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C12H14N2O3S/c1-9(12-13-10(2)14-17-12)18(15,16)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChIKeyKVCHWRBDQQYDRW-UHFFFAOYSA-N
XLogP2.05
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1R)-1-benzylsulfonylethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 95154621
5-[(1S)-1-benzylsulfonylethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 94828409
3-propan-2-yl-5-[(1R)-1-[(4-propan-2-ylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole
CID 94092458
N-benzyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 130841233
3-butyl-5-[(1R)-1-[(3-methylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole
CID 95047743
[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonylmethyl]phenyl]methanol
CID 110005733
(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-phenylpropan-1-amine
CID 104983433
N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2-methylphenyl)methanesulfonamide
CID 95621942
N-benzylsulfonyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 97046634
5-[(1S)-1-[(E)-3-phenylprop-2-enyl]sulfonylethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 94193601
5-[(1S)-1-(2-methoxyethylsulfonyl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 95904217
5-[(1R)-1-[(2-ethoxyphenyl)methylsulfonyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 94092462

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylsulfonylethyl)-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-(1-benzylsulfonylethyl)-3-methyl-1,2,4-oxadiazole (CID 47206683) is 5-(1-benzylsulfonylethyl)-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-benzylsulfonylethyl)-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-benzylsulfonylethyl)-3-methyl-1,2,4-oxadiazole is Cc1noc(C(C)S(=O)(=O)Cc2ccccc2)n1.
What is the InChIKey of 5-(1-benzylsulfonylethyl)-3-methyl-1,2,4-oxadiazole?
The InChIKey is KVCHWRBDQQYDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-9(12-13-10(2)14-17-12)18(15,16)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3.
What are the key properties of 5-(1-benzylsulfonylethyl)-3-methyl-1,2,4-oxadiazole?
5-(1-benzylsulfonylethyl)-3-methyl-1,2,4-oxadiazole has a molecular weight of 266.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzylsulfonylethyl)-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 47206683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).