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

C10H8N2O3S — CID 2836270

IUPAC5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(C2COc3ccccc3O2)o1
InChIInChI=1S/C10H8N2O3S/c16-10-12-11-9(15-10)8-5-13-6-3-1-2-4-7(6)14-8/h1-4,8H,5H2,(H,12,16)
InChIKeyFRTASWZYMMCPJW-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.24
Rot. Bonds1

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

5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 2836270) has the molecular formula C10H8N2O3S and a molecular weight of 236.25 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID2836270
Molecular FormulaC10H8N2O3S
Molecular Weight236.25 g/mol
Exact Mass236.03
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(C2COc3ccccc3O2)o1
InChIInChI=1S/C10H8N2O3S/c16-10-12-11-9(15-10)8-5-13-6-3-1-2-4-7(6)14-8/h1-4,8H,5H2,(H,12,16)
InChIKeyFRTASWZYMMCPJW-UHFFFAOYSA-N
XLogP2.24
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.24
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-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-1,3,4-oxadiazole-2-thione (CID 2836270) is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(C2COc3ccccc3O2)o1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is FRTASWZYMMCPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S/c16-10-12-11-9(15-10)8-5-13-6-3-1-2-4-7(6)14-8/h1-4,8H,5H2,(H,12,16).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 236.25 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2836270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).