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

C10H10N2OS — CID 20566327

IUPAC3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccc(SCc2ncon2)cc1
InChIInChI=1S/C10H10N2OS/c1-8-2-4-9(5-3-8)14-6-10-11-7-13-12-10/h2-5,7H,6H2,1H3
InChIKeyDBONQEMYCOWNMT-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.67
Rot. Bonds3

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

3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 20566327) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID20566327
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccc(SCc2ncon2)cc1
InChIInChI=1S/C10H10N2OS/c1-8-2-4-9(5-3-8)14-6-10-11-7-13-12-10/h2-5,7H,6H2,1H3
InChIKeyDBONQEMYCOWNMT-UHFFFAOYSA-N
XLogP2.67
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole (CID 20566327) is 3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole is Cc1ccc(SCc2ncon2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is DBONQEMYCOWNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-8-2-4-9(5-3-8)14-6-10-11-7-13-12-10/h2-5,7H,6H2,1H3.
What are the key properties of 3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 206.27 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 20566327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).