5-(4-ethoxy-3,5-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione

C12H14N2O4S — CID 4569663

IUPAC5-(4-ethoxy-3,5-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCCOc1c(OC)cc(-c2n[nH]c(=S)o2)cc1OC
InChIInChI=1S/C12H14N2O4S/c1-4-17-10-8(15-2)5-7(6-9(10)16-3)11-13-14-12(19)18-11/h5-6H,4H2,1-3H3,(H,14,19)
InChIKeyDJEDXGHEETZWAW-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.82
Rot. Bonds5

About 5-(4-ethoxy-3,5-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione

5-(4-ethoxy-3,5-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 4569663) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 5-(4-ethoxy-3,5-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(4-ethoxy-3,5-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID4569663
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name5-(4-ethoxy-3,5-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCCOc1c(OC)cc(-c2n[nH]c(=S)o2)cc1OC
InChIInChI=1S/C12H14N2O4S/c1-4-17-10-8(15-2)5-7(6-9(10)16-3)11-13-14-12(19)18-11/h5-6H,4H2,1-3H3,(H,14,19)
InChIKeyDJEDXGHEETZWAW-UHFFFAOYSA-N
XLogP2.82
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-ethoxy-3,5-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(4-ethoxy-3,5-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (CID 4569663) is 5-(4-ethoxy-3,5-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(4-ethoxy-3,5-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(4-ethoxy-3,5-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is CCOc1c(OC)cc(-c2n[nH]c(=S)o2)cc1OC.
What is the InChIKey of 5-(4-ethoxy-3,5-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is DJEDXGHEETZWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-4-17-10-8(15-2)5-7(6-9(10)16-3)11-13-14-12(19)18-11/h5-6H,4H2,1-3H3,(H,14,19).
What are the key properties of 5-(4-ethoxy-3,5-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(4-ethoxy-3,5-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 282.32 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxy-3,5-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 4569663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).