5-(1,3-benzodioxol-5-yl)-3H-1,3,4-oxadiazole-2-thione

C9H6N2O3S — CID 2434780

IUPAC5-(1,3-benzodioxol-5-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C9H6N2O3S/c15-9-11-10-8(14-9)5-1-2-6-7(3-5)13-4-12-6/h1-3H,4H2,(H,11,15)
InChIKeyJPZJNDJPRJSGGH-UHFFFAOYSA-N
MW222.22 g/mol
LogP2.13
Rot. Bonds1

About 5-(1,3-benzodioxol-5-yl)-3H-1,3,4-oxadiazole-2-thione

5-(1,3-benzodioxol-5-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 2434780) has the molecular formula C9H6N2O3S and a molecular weight of 222.22 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID2434780
Molecular FormulaC9H6N2O3S
Molecular Weight222.22 g/mol
Exact Mass222.01
IUPAC Name5-(1,3-benzodioxol-5-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C9H6N2O3S/c15-9-11-10-8(14-9)5-1-2-6-7(3-5)13-4-12-6/h1-3H,4H2,(H,11,15)
InChIKeyJPZJNDJPRJSGGH-UHFFFAOYSA-N
XLogP2.13
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3H-1,3,4-oxadiazole-2-thione (CID 2434780) is 5-(1,3-benzodioxol-5-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is JPZJNDJPRJSGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3S/c15-9-11-10-8(14-9)5-1-2-6-7(3-5)13-4-12-6/h1-3H,4H2,(H,11,15).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(1,3-benzodioxol-5-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 222.22 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2434780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).