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

C11H12N2O2S — CID 78791491

IUPAC2-[(4-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
SMILESCOc1ccc(SCc2nnc(C)o2)cc1
InChIInChI=1S/C11H12N2O2S/c1-8-12-13-11(15-8)7-16-10-5-3-9(14-2)4-6-10/h3-6H,7H2,1-2H3
InChIKeyNYEOMHTWWUDFIR-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.68
Rot. Bonds4

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

2-[(4-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 78791491) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
PubChem CID78791491
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name2-[(4-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
SMILESCOc1ccc(SCc2nnc(C)o2)cc1
InChIInChI=1S/C11H12N2O2S/c1-8-12-13-11(15-8)7-16-10-5-3-9(14-2)4-6-10/h3-6H,7H2,1-2H3
InChIKeyNYEOMHTWWUDFIR-UHFFFAOYSA-N
XLogP2.68
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3,4-oxadiazole (CID 78791491) is 2-[(4-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3,4-oxadiazole is COc1ccc(SCc2nnc(C)o2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is NYEOMHTWWUDFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-8-12-13-11(15-8)7-16-10-5-3-9(14-2)4-6-10/h3-6H,7H2,1-2H3.
What are the key properties of 2-[(4-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
2-[(4-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 236.30 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 78791491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).