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

C11H12N2O2S — CID 2433150

IUPAC5-[(2,5-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(C)c(OCc2n[nH]c(=S)o2)c1
InChIInChI=1S/C11H12N2O2S/c1-7-3-4-8(2)9(5-7)14-6-10-12-13-11(16)15-10/h3-5H,6H2,1-2H3,(H,13,16)
InChIKeyZJTKSHOMWRHRSJ-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.93
Rot. Bonds3

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

5-[(2,5-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 2433150) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(2,5-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID2433150
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name5-[(2,5-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(C)c(OCc2n[nH]c(=S)o2)c1
InChIInChI=1S/C11H12N2O2S/c1-7-3-4-8(2)9(5-7)14-6-10-12-13-11(16)15-10/h3-5H,6H2,1-2H3,(H,13,16)
InChIKeyZJTKSHOMWRHRSJ-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(2,5-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione (CID 2433150) is 5-[(2,5-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(2,5-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(2,5-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione is Cc1ccc(C)c(OCc2n[nH]c(=S)o2)c1.
What is the InChIKey of 5-[(2,5-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is ZJTKSHOMWRHRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-7-3-4-8(2)9(5-7)14-6-10-12-13-11(16)15-10/h3-5H,6H2,1-2H3,(H,13,16).
What are the key properties of 5-[(2,5-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
5-[(2,5-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-[(2,5-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2433150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).