3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole

C12H14N2O3S — CID 47206585

IUPAC3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole
SMILESCc1cccc(CS(=O)(=O)Cc2nc(C)no2)c1
InChIInChI=1S/C12H14N2O3S/c1-9-4-3-5-11(6-9)7-18(15,16)8-12-13-10(2)14-17-12/h3-6H,7-8H2,1-2H3
InChIKeyOPMRSEIHRBQASB-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.80
Rot. Bonds4

About 3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole

3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole (PubChem CID 47206585) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole
PubChem CID47206585
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole
SMILESCc1cccc(CS(=O)(=O)Cc2nc(C)no2)c1
InChIInChI=1S/C12H14N2O3S/c1-9-4-3-5-11(6-9)7-18(15,16)8-12-13-10(2)14-17-12/h3-6H,7-8H2,1-2H3
InChIKeyOPMRSEIHRBQASB-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 60531583
3-methyl-5-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole
CID 126804224
2-[(3-methylphenyl)methylsulfonyl]acetaldehyde
CID 66221981
3-methyl-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 131114260
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(3-methylphenyl)methyl]guanidine
CID 111900321
1-methyl-4-[(3-methylphenyl)methylsulfonylmethyl]pyridin-2-one
CID 75461654
2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline
CID 115558441
1-(3-methylphenyl)-N-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]methanesulfonamide
CID 127266838
5-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 60531081
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate
CID 60518876
5-[(3-methylphenyl)methylsulfonylmethyl]thiophene-2-carboxylic acid
CID 63378225
N-[2-(furan-2-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide
CID 110733578

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole (CID 47206585) is 3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole is Cc1cccc(CS(=O)(=O)Cc2nc(C)no2)c1.
What is the InChIKey of 3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole?
The InChIKey is OPMRSEIHRBQASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-9-4-3-5-11(6-9)7-18(15,16)8-12-13-10(2)14-17-12/h3-6H,7-8H2,1-2H3.
What are the key properties of 3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole?
3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole has a molecular weight of 266.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 47206585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).