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

C11H12N2OS — CID 52727946

IUPAC5-methyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1nc(CSc2ccccc2C)no1
InChIInChI=1S/C11H12N2OS/c1-8-5-3-4-6-10(8)15-7-11-12-9(2)14-13-11/h3-6H,7H2,1-2H3
InChIKeySUMBAAOCOYMZLZ-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.98
Rot. Bonds3

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

5-methyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 52727946) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 5-methyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID52727946
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name5-methyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1nc(CSc2ccccc2C)no1
InChIInChI=1S/C11H12N2OS/c1-8-5-3-4-6-10(8)15-7-11-12-9(2)14-13-11/h3-6H,7H2,1-2H3
InChIKeySUMBAAOCOYMZLZ-UHFFFAOYSA-N
XLogP2.98
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole (CID 52727946) is 5-methyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole is Cc1nc(CSc2ccccc2C)no1.
What is the InChIKey of 5-methyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is SUMBAAOCOYMZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-8-5-3-4-6-10(8)15-7-11-12-9(2)14-13-11/h3-6H,7H2,1-2H3.
What are the key properties of 5-methyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
5-methyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 220.30 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 52727946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).