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

C9H7ClN2OS — CID 82882932

IUPAC5-(5-chloro-2-methylphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(Cl)cc1-c1n[nH]c(=S)o1
InChIInChI=1S/C9H7ClN2OS/c1-5-2-3-6(10)4-7(5)8-11-12-9(14)13-8/h2-4H,1H3,(H,12,14)
InChIKeyPDNWKIDGVDGONO-UHFFFAOYSA-N
MW226.69 g/mol
LogP3.36
Rot. Bonds1

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

5-(5-chloro-2-methylphenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82882932) has the molecular formula C9H7ClN2OS and a molecular weight of 226.69 g/mol. Its IUPAC name is 5-(5-chloro-2-methylphenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(5-chloro-2-methylphenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID82882932
Molecular FormulaC9H7ClN2OS
Molecular Weight226.69 g/mol
Exact Mass226.00
IUPAC Name5-(5-chloro-2-methylphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(Cl)cc1-c1n[nH]c(=S)o1
InChIInChI=1S/C9H7ClN2OS/c1-5-2-3-6(10)4-7(5)8-11-12-9(14)13-8/h2-4H,1H3,(H,12,14)
InChIKeyPDNWKIDGVDGONO-UHFFFAOYSA-N
XLogP3.36
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(5-chloro-2-methylphenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(5-chloro-2-methylphenyl)-3H-1,3,4-oxadiazole-2-thione (CID 82882932) is 5-(5-chloro-2-methylphenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(5-chloro-2-methylphenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(5-chloro-2-methylphenyl)-3H-1,3,4-oxadiazole-2-thione is Cc1ccc(Cl)cc1-c1n[nH]c(=S)o1.
What is the InChIKey of 5-(5-chloro-2-methylphenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is PDNWKIDGVDGONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2OS/c1-5-2-3-6(10)4-7(5)8-11-12-9(14)13-8/h2-4H,1H3,(H,12,14).
What are the key properties of 5-(5-chloro-2-methylphenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(5-chloro-2-methylphenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 226.69 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methylphenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82882932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).