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

C8H4BrClN2OS — CID 107939328

IUPAC5-(3-bromo-5-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cc(Cl)cc(Br)c2)o1
InChIInChI=1S/C8H4BrClN2OS/c9-5-1-4(2-6(10)3-5)7-11-12-8(14)13-7/h1-3H,(H,12,14)
InChIKeyKTJZNDUXZWZJGH-UHFFFAOYSA-N
MW291.56 g/mol
LogP3.82
Rot. Bonds1

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

5-(3-bromo-5-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 107939328) has the molecular formula C8H4BrClN2OS and a molecular weight of 291.56 g/mol. Its IUPAC name is 5-(3-bromo-5-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3-bromo-5-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID107939328
Molecular FormulaC8H4BrClN2OS
Molecular Weight291.56 g/mol
Exact Mass289.89
IUPAC Name5-(3-bromo-5-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cc(Cl)cc(Br)c2)o1
InChIInChI=1S/C8H4BrClN2OS/c9-5-1-4(2-6(10)3-5)7-11-12-8(14)13-7/h1-3H,(H,12,14)
InChIKeyKTJZNDUXZWZJGH-UHFFFAOYSA-N
XLogP3.82
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.56
LogP ≤ 53.82
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-(3-bromo-5-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3-bromo-5-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione (CID 107939328) is 5-(3-bromo-5-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3-bromo-5-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3-bromo-5-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2cc(Cl)cc(Br)c2)o1.
What is the InChIKey of 5-(3-bromo-5-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is KTJZNDUXZWZJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClN2OS/c9-5-1-4(2-6(10)3-5)7-11-12-8(14)13-7/h1-3H,(H,12,14).
What are the key properties of 5-(3-bromo-5-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(3-bromo-5-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 291.56 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-5-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 107939328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).