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

C9H8N2O2S — CID 716712

IUPAC5-(phenoxymethyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(COc2ccccc2)o1
InChIInChI=1S/C9H8N2O2S/c14-9-11-10-8(13-9)6-12-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,14)
InChIKeyDFWHZFJXCNJMNX-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.31
Rot. Bonds3

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

5-(phenoxymethyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 716712) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 5-(phenoxymethyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(phenoxymethyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID716712
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name5-(phenoxymethyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(COc2ccccc2)o1
InChIInChI=1S/C9H8N2O2S/c14-9-11-10-8(13-9)6-12-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,14)
InChIKeyDFWHZFJXCNJMNX-UHFFFAOYSA-N
XLogP2.31
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.31
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-(phenoxymethyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(phenoxymethyl)-3H-1,3,4-oxadiazole-2-thione (CID 716712) is 5-(phenoxymethyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(phenoxymethyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(phenoxymethyl)-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(COc2ccccc2)o1.
What is the InChIKey of 5-(phenoxymethyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is DFWHZFJXCNJMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c14-9-11-10-8(13-9)6-12-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,14).
What are the key properties of 5-(phenoxymethyl)-3H-1,3,4-oxadiazole-2-thione?
5-(phenoxymethyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 208.24 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenoxymethyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 716712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).