5-[(2,6-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione

C11H12N2O2S — CID 972500

IUPAC5-[(2,6-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cccc(C)c1OCc1n[nH]c(=S)o1
InChIInChI=1S/C11H12N2O2S/c1-7-4-3-5-8(2)10(7)14-6-9-12-13-11(16)15-9/h3-5H,6H2,1-2H3,(H,13,16)
InChIKeyNTNOGOXAYIUDSY-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.93
Rot. Bonds3

About 5-[(2,6-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione

5-[(2,6-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 972500) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 5-[(2,6-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(2,6-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID972500
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name5-[(2,6-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cccc(C)c1OCc1n[nH]c(=S)o1
InChIInChI=1S/C11H12N2O2S/c1-7-4-3-5-8(2)10(7)14-6-9-12-13-11(16)15-9/h3-5H,6H2,1-2H3,(H,13,16)
InChIKeyNTNOGOXAYIUDSY-UHFFFAOYSA-N
XLogP2.93
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(2,6-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(2,6-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione (CID 972500) is 5-[(2,6-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(2,6-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(2,6-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione is Cc1cccc(C)c1OCc1n[nH]c(=S)o1.
What is the InChIKey of 5-[(2,6-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is NTNOGOXAYIUDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-7-4-3-5-8(2)10(7)14-6-9-12-13-11(16)15-9/h3-5H,6H2,1-2H3,(H,13,16).
What are the key properties of 5-[(2,6-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
5-[(2,6-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 236.30 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 972500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).