3-bromo-5-chloro-1H-pyridine-2-thione

C5H3BrClNS — CID 114835406

IUPAC3-bromo-5-chloro-1H-pyridine-2-thione
SMILESS=c1[nH]cc(Cl)cc1Br
InChIInChI=1S/C5H3BrClNS/c6-4-1-3(7)2-8-5(4)9/h1-2H,(H,8,9)
InChIKeyRISHMXVZXDYTGE-UHFFFAOYSA-N
MW224.51 g/mol
LogP3.16
Rot. Bonds

About 3-bromo-5-chloro-1H-pyridine-2-thione

3-bromo-5-chloro-1H-pyridine-2-thione (PubChem CID 114835406) has the molecular formula C5H3BrClNS and a molecular weight of 224.51 g/mol. Its IUPAC name is 3-bromo-5-chloro-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-bromo-5-chloro-1H-pyridine-2-thione
PubChem CID114835406
Molecular FormulaC5H3BrClNS
Molecular Weight224.51 g/mol
Exact Mass222.89
IUPAC Name3-bromo-5-chloro-1H-pyridine-2-thione
SMILESS=c1[nH]cc(Cl)cc1Br
InChIInChI=1S/C5H3BrClNS/c6-4-1-3(7)2-8-5(4)9/h1-2H,(H,8,9)
InChIKeyRISHMXVZXDYTGE-UHFFFAOYSA-N
XLogP3.16
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-bromo-5-chloro-1H-pyridine-2-thione?
The IUPAC name of 3-bromo-5-chloro-1H-pyridine-2-thione (CID 114835406) is 3-bromo-5-chloro-1H-pyridine-2-thione.
What is the SMILES notation for 3-bromo-5-chloro-1H-pyridine-2-thione?
The canonical SMILES for 3-bromo-5-chloro-1H-pyridine-2-thione is S=c1[nH]cc(Cl)cc1Br.
What is the InChIKey of 3-bromo-5-chloro-1H-pyridine-2-thione?
The InChIKey is RISHMXVZXDYTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrClNS/c6-4-1-3(7)2-8-5(4)9/h1-2H,(H,8,9).
What are the key properties of 3-bromo-5-chloro-1H-pyridine-2-thione?
3-bromo-5-chloro-1H-pyridine-2-thione has a molecular weight of 224.51 g/mol, XLogP of 3.16, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-1H-pyridine-2-thione is sourced from PubChem (CID 114835406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).