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

C6H2Br2N2OS2 — CID 80537920

IUPAC5-(4,5-dibromothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cc(Br)c(Br)s2)o1
InChIInChI=1S/C6H2Br2N2OS2/c7-2-1-3(13-4(2)8)5-9-10-6(12)11-5/h1H,(H,10,12)
InChIKeyIRDLPSPHAAPERD-UHFFFAOYSA-N
MW342.04 g/mol
LogP3.99
Rot. Bonds1

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

5-(4,5-dibromothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 80537920) has the molecular formula C6H2Br2N2OS2 and a molecular weight of 342.04 g/mol. Its IUPAC name is 5-(4,5-dibromothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(4,5-dibromothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID80537920
Molecular FormulaC6H2Br2N2OS2
Molecular Weight342.04 g/mol
Exact Mass339.80
IUPAC Name5-(4,5-dibromothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cc(Br)c(Br)s2)o1
InChIInChI=1S/C6H2Br2N2OS2/c7-2-1-3(13-4(2)8)5-9-10-6(12)11-5/h1H,(H,10,12)
InChIKeyIRDLPSPHAAPERD-UHFFFAOYSA-N
XLogP3.99
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.04
LogP ≤ 53.99
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-(4,5-dibromothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(4,5-dibromothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione (CID 80537920) is 5-(4,5-dibromothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(4,5-dibromothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(4,5-dibromothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2cc(Br)c(Br)s2)o1.
What is the InChIKey of 5-(4,5-dibromothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is IRDLPSPHAAPERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Br2N2OS2/c7-2-1-3(13-4(2)8)5-9-10-6(12)11-5/h1H,(H,10,12).
What are the key properties of 5-(4,5-dibromothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(4,5-dibromothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 342.04 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dibromothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 80537920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).