5-[2-(2-methylphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione

C11H12N2OS — CID 62367611

IUPAC5-[2-(2-methylphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ccccc1CCc1n[nH]c(=S)o1
InChIInChI=1S/C11H12N2OS/c1-8-4-2-3-5-9(8)6-7-10-12-13-11(15)14-10/h2-5H,6-7H2,1H3,(H,13,15)
InChIKeyBXYFJSVBLSQVAH-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.83
Rot. Bonds3

About 5-[2-(2-methylphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione

5-[2-(2-methylphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 62367611) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 5-[2-(2-methylphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(2-methylphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID62367611
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name5-[2-(2-methylphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ccccc1CCc1n[nH]c(=S)o1
InChIInChI=1S/C11H12N2OS/c1-8-4-2-3-5-9(8)6-7-10-12-13-11(15)14-10/h2-5H,6-7H2,1H3,(H,13,15)
InChIKeyBXYFJSVBLSQVAH-UHFFFAOYSA-N
XLogP2.83
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methylphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[2-(2-methylphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione (CID 62367611) is 5-[2-(2-methylphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[2-(2-methylphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[2-(2-methylphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione is Cc1ccccc1CCc1n[nH]c(=S)o1.
What is the InChIKey of 5-[2-(2-methylphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is BXYFJSVBLSQVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-8-4-2-3-5-9(8)6-7-10-12-13-11(15)14-10/h2-5H,6-7H2,1H3,(H,13,15).
What are the key properties of 5-[2-(2-methylphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione?
5-[2-(2-methylphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 220.30 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methylphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 62367611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).