5-(5-bromo-2-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione

C8H5BrN2OS2 — CID 135770632

IUPAC5-(5-bromo-2-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESOc1ccc(Br)cc1-c1n[nH]c(=S)s1
InChIInChI=1S/C8H5BrN2OS2/c9-4-1-2-6(12)5(3-4)7-10-11-8(13)14-7/h1-3,12H,(H,11,13)
InChIKeyXEQURHDZLLDYOX-UHFFFAOYSA-N
MW289.18 g/mol
LogP3.34
Rot. Bonds1

About 5-(5-bromo-2-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione

5-(5-bromo-2-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 135770632) has the molecular formula C8H5BrN2OS2 and a molecular weight of 289.18 g/mol. Its IUPAC name is 5-(5-bromo-2-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(5-bromo-2-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID135770632
Molecular FormulaC8H5BrN2OS2
Molecular Weight289.18 g/mol
Exact Mass287.90
IUPAC Name5-(5-bromo-2-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESOc1ccc(Br)cc1-c1n[nH]c(=S)s1
InChIInChI=1S/C8H5BrN2OS2/c9-4-1-2-6(12)5(3-4)7-10-11-8(13)14-7/h1-3,12H,(H,11,13)
InChIKeyXEQURHDZLLDYOX-UHFFFAOYSA-N
XLogP3.34
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 53.34
H-Bond Donors ≤ 52
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-(5-bromo-2-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(5-bromo-2-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione (CID 135770632) is 5-(5-bromo-2-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(5-bromo-2-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(5-bromo-2-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione is Oc1ccc(Br)cc1-c1n[nH]c(=S)s1.
What is the InChIKey of 5-(5-bromo-2-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is XEQURHDZLLDYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2OS2/c9-4-1-2-6(12)5(3-4)7-10-11-8(13)14-7/h1-3,12H,(H,11,13).
What are the key properties of 5-(5-bromo-2-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
5-(5-bromo-2-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 289.18 g/mol, XLogP of 3.34, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 135770632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).