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

C9H7ClN2O2S — CID 681971

IUPAC5-[(4-chlorophenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C9H7ClN2O2S/c10-6-1-3-7(4-2-6)13-5-8-11-12-9(15)14-8/h1-4H,5H2,(H,12,15)
InChIKeyPDXDDOYYKNFNDC-UHFFFAOYSA-N
MW242.69 g/mol
LogP2.96
Rot. Bonds3

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

5-[(4-chlorophenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 681971) has the molecular formula C9H7ClN2O2S and a molecular weight of 242.69 g/mol. Its IUPAC name is 5-[(4-chlorophenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(4-chlorophenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID681971
Molecular FormulaC9H7ClN2O2S
Molecular Weight242.69 g/mol
Exact Mass241.99
IUPAC Name5-[(4-chlorophenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C9H7ClN2O2S/c10-6-1-3-7(4-2-6)13-5-8-11-12-9(15)14-8/h1-4H,5H2,(H,12,15)
InChIKeyPDXDDOYYKNFNDC-UHFFFAOYSA-N
XLogP2.96
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.69
LogP ≤ 52.96
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-[(4-chlorophenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(4-chlorophenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione (CID 681971) is 5-[(4-chlorophenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(4-chlorophenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(4-chlorophenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(COc2ccc(Cl)cc2)o1.
What is the InChIKey of 5-[(4-chlorophenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is PDXDDOYYKNFNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2S/c10-6-1-3-7(4-2-6)13-5-8-11-12-9(15)14-8/h1-4H,5H2,(H,12,15).
What are the key properties of 5-[(4-chlorophenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione?
5-[(4-chlorophenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 242.69 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 681971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).