6-bromo-4-sulfanyl-1H-pyridine-2-thione

C5H4BrNS2 — CID 150641387

IUPAC6-bromo-4-sulfanyl-1H-pyridine-2-thione
SMILESS=c1cc(S)cc(Br)[nH]1
InChIInChI=1S/C5H4BrNS2/c6-4-1-3(8)2-5(9)7-4/h1-2H,(H2,7,8,9)
InChIKeyIZZGHPMFYLKNCM-UHFFFAOYSA-N
MW222.13 g/mol
LogP2.80
Rot. Bonds

About 6-bromo-4-sulfanyl-1H-pyridine-2-thione

6-bromo-4-sulfanyl-1H-pyridine-2-thione (PubChem CID 150641387) has the molecular formula C5H4BrNS2 and a molecular weight of 222.13 g/mol. Its IUPAC name is 6-bromo-4-sulfanyl-1H-pyridine-2-thione.

Molecular Properties

Compound Name6-bromo-4-sulfanyl-1H-pyridine-2-thione
PubChem CID150641387
Molecular FormulaC5H4BrNS2
Molecular Weight222.13 g/mol
Exact Mass220.90
IUPAC Name6-bromo-4-sulfanyl-1H-pyridine-2-thione
SMILESS=c1cc(S)cc(Br)[nH]1
InChIInChI=1S/C5H4BrNS2/c6-4-1-3(8)2-5(9)7-4/h1-2H,(H2,7,8,9)
InChIKeyIZZGHPMFYLKNCM-UHFFFAOYSA-N
XLogP2.80
TPSA15.79 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.13
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-sulfanyl-1H-pyridine-2-thione?
The IUPAC name of 6-bromo-4-sulfanyl-1H-pyridine-2-thione (CID 150641387) is 6-bromo-4-sulfanyl-1H-pyridine-2-thione.
What is the SMILES notation for 6-bromo-4-sulfanyl-1H-pyridine-2-thione?
The canonical SMILES for 6-bromo-4-sulfanyl-1H-pyridine-2-thione is S=c1cc(S)cc(Br)[nH]1.
What is the InChIKey of 6-bromo-4-sulfanyl-1H-pyridine-2-thione?
The InChIKey is IZZGHPMFYLKNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNS2/c6-4-1-3(8)2-5(9)7-4/h1-2H,(H2,7,8,9).
What are the key properties of 6-bromo-4-sulfanyl-1H-pyridine-2-thione?
6-bromo-4-sulfanyl-1H-pyridine-2-thione has a molecular weight of 222.13 g/mol, XLogP of 2.80, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-sulfanyl-1H-pyridine-2-thione is sourced from PubChem (CID 150641387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).