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

C5H5BrN2OS — CID 139377338

IUPAC3-aminosulfanyl-5-bromo-1H-pyridin-2-one
SMILESNSc1cc(Br)c[nH]c1=O
InChIInChI=1S/C5H5BrN2OS/c6-3-1-4(10-7)5(9)8-2-3/h1-2H,7H2,(H,8,9)
InChIKeyREUCHECTEPXMMN-UHFFFAOYSA-N
MW221.08 g/mol
LogP1.10
Rot. Bonds1

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

3-aminosulfanyl-5-bromo-1H-pyridin-2-one (PubChem CID 139377338) has the molecular formula C5H5BrN2OS and a molecular weight of 221.08 g/mol. Its IUPAC name is 3-aminosulfanyl-5-bromo-1H-pyridin-2-one.

Molecular Properties

Compound Name3-aminosulfanyl-5-bromo-1H-pyridin-2-one
PubChem CID139377338
Molecular FormulaC5H5BrN2OS
Molecular Weight221.08 g/mol
Exact Mass219.93
IUPAC Name3-aminosulfanyl-5-bromo-1H-pyridin-2-one
SMILESNSc1cc(Br)c[nH]c1=O
InChIInChI=1S/C5H5BrN2OS/c6-3-1-4(10-7)5(9)8-2-3/h1-2H,7H2,(H,8,9)
InChIKeyREUCHECTEPXMMN-UHFFFAOYSA-N
XLogP1.10
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.08
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminosulfanyl-5-bromo-1H-pyridin-2-one?
The IUPAC name of 3-aminosulfanyl-5-bromo-1H-pyridin-2-one (CID 139377338) is 3-aminosulfanyl-5-bromo-1H-pyridin-2-one.
What is the SMILES notation for 3-aminosulfanyl-5-bromo-1H-pyridin-2-one?
The canonical SMILES for 3-aminosulfanyl-5-bromo-1H-pyridin-2-one is NSc1cc(Br)c[nH]c1=O.
What is the InChIKey of 3-aminosulfanyl-5-bromo-1H-pyridin-2-one?
The InChIKey is REUCHECTEPXMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2OS/c6-3-1-4(10-7)5(9)8-2-3/h1-2H,7H2,(H,8,9).
What are the key properties of 3-aminosulfanyl-5-bromo-1H-pyridin-2-one?
3-aminosulfanyl-5-bromo-1H-pyridin-2-one has a molecular weight of 221.08 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminosulfanyl-5-bromo-1H-pyridin-2-one is sourced from PubChem (CID 139377338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).