3-bromo-5-sulfanyl-1H-pyridin-2-one

C5H4BrNOS — CID 150972651

IUPAC3-bromo-5-sulfanyl-1H-pyridin-2-one
SMILESO=c1[nH]cc(S)cc1Br
InChIInChI=1S/C5H4BrNOS/c6-4-1-3(9)2-7-5(4)8/h1-2,9H,(H,7,8)
InChIKeyLOKYGNHKLHHSHS-UHFFFAOYSA-N
MW206.06 g/mol
LogP1.43
Rot. Bonds

About 3-bromo-5-sulfanyl-1H-pyridin-2-one

3-bromo-5-sulfanyl-1H-pyridin-2-one (PubChem CID 150972651) has the molecular formula C5H4BrNOS and a molecular weight of 206.06 g/mol. Its IUPAC name is 3-bromo-5-sulfanyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-bromo-5-sulfanyl-1H-pyridin-2-one
PubChem CID150972651
Molecular FormulaC5H4BrNOS
Molecular Weight206.06 g/mol
Exact Mass204.92
IUPAC Name3-bromo-5-sulfanyl-1H-pyridin-2-one
SMILESO=c1[nH]cc(S)cc1Br
InChIInChI=1S/C5H4BrNOS/c6-4-1-3(9)2-7-5(4)8/h1-2,9H,(H,7,8)
InChIKeyLOKYGNHKLHHSHS-UHFFFAOYSA-N
XLogP1.43
TPSA32.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.06
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-sulfanyl-1H-pyridin-2-one?
The IUPAC name of 3-bromo-5-sulfanyl-1H-pyridin-2-one (CID 150972651) is 3-bromo-5-sulfanyl-1H-pyridin-2-one.
What is the SMILES notation for 3-bromo-5-sulfanyl-1H-pyridin-2-one?
The canonical SMILES for 3-bromo-5-sulfanyl-1H-pyridin-2-one is O=c1[nH]cc(S)cc1Br.
What is the InChIKey of 3-bromo-5-sulfanyl-1H-pyridin-2-one?
The InChIKey is LOKYGNHKLHHSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNOS/c6-4-1-3(9)2-7-5(4)8/h1-2,9H,(H,7,8).
What are the key properties of 3-bromo-5-sulfanyl-1H-pyridin-2-one?
3-bromo-5-sulfanyl-1H-pyridin-2-one has a molecular weight of 206.06 g/mol, XLogP of 1.43, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-sulfanyl-1H-pyridin-2-one is sourced from PubChem (CID 150972651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).