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

C12H14N2O4S — CID 167943740

IUPAC3-[(3-methoxyphenyl)methylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole
SMILESCOc1cccc(CS(=O)(=O)Cc2nonc2C)c1
InChIInChI=1S/C12H14N2O4S/c1-9-12(14-18-13-9)8-19(15,16)7-10-4-3-5-11(6-10)17-2/h3-6H,7-8H2,1-2H3
InChIKeyKMRNUXAVAHDJHF-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.50
Rot. Bonds5

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

3-[(3-methoxyphenyl)methylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole (PubChem CID 167943740) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole
PubChem CID167943740
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name3-[(3-methoxyphenyl)methylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole
SMILESCOc1cccc(CS(=O)(=O)Cc2nonc2C)c1
InChIInChI=1S/C12H14N2O4S/c1-9-12(14-18-13-9)8-19(15,16)7-10-4-3-5-11(6-10)17-2/h3-6H,7-8H2,1-2H3
InChIKeyKMRNUXAVAHDJHF-UHFFFAOYSA-N
XLogP1.50
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
3-[2-(4-ethoxyphenoxy)ethylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole
CID 167879420
1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane
CID 176977930
N-[(3-methoxyphenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 3387315
2-[(3-methoxyphenyl)methylsulfonyl]-N-(2-methylphenyl)acetamide
CID 86989533
ethyl 2-(3-methoxyphenyl)ethoxymethanesulfonate
CID 57168943
N-[1-(3-methoxyphenyl)cyclopentyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 16674747
5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 131961462
1-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylsulfonyl]ethanol
CID 47562541
2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline
CID 81193072
N-[2-(2-methoxyethylamino)ethyl]-1-(3-methoxyphenyl)methanesulfonamide
CID 120717566
3-methyl-4-[(3-methylphenoxy)methyl]-1,2,5-oxadiazole
CID 64764360

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole?
The IUPAC name of 3-[(3-methoxyphenyl)methylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole (CID 167943740) is 3-[(3-methoxyphenyl)methylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole.
What is the SMILES notation for 3-[(3-methoxyphenyl)methylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole?
The canonical SMILES for 3-[(3-methoxyphenyl)methylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole is COc1cccc(CS(=O)(=O)Cc2nonc2C)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole?
The InChIKey is KMRNUXAVAHDJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-9-12(14-18-13-9)8-19(15,16)7-10-4-3-5-11(6-10)17-2/h3-6H,7-8H2,1-2H3.
What are the key properties of 3-[(3-methoxyphenyl)methylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole?
3-[(3-methoxyphenyl)methylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole has a molecular weight of 282.32 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole is sourced from PubChem (CID 167943740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).