2-sulfanyl-1H-pyridin-4-one

C5H5NOS — CID 19816896

IUPAC2-sulfanyl-1H-pyridin-4-one
SMILESO=c1cc[nH]c(S)c1
InChIInChI=1S/C5H5NOS/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)
InChIKeyOYMTWUYXTXPUGO-UHFFFAOYSA-N
MW127.17 g/mol
LogP0.66
Rot. Bonds

About 2-sulfanyl-1H-pyridin-4-one

2-sulfanyl-1H-pyridin-4-one (PubChem CID 19816896) has the molecular formula C5H5NOS and a molecular weight of 127.17 g/mol. Its IUPAC name is 2-sulfanyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2-sulfanyl-1H-pyridin-4-one
PubChem CID19816896
Molecular FormulaC5H5NOS
Molecular Weight127.17 g/mol
Exact Mass127.01
IUPAC Name2-sulfanyl-1H-pyridin-4-one
SMILESO=c1cc[nH]c(S)c1
InChIInChI=1S/C5H5NOS/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)
InChIKeyOYMTWUYXTXPUGO-UHFFFAOYSA-N
XLogP0.66
TPSA32.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 50.66
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 2-sulfanyl-1H-pyridin-4-one?
The IUPAC name of 2-sulfanyl-1H-pyridin-4-one (CID 19816896) is 2-sulfanyl-1H-pyridin-4-one.
What is the SMILES notation for 2-sulfanyl-1H-pyridin-4-one?
The canonical SMILES for 2-sulfanyl-1H-pyridin-4-one is O=c1cc[nH]c(S)c1.
What is the InChIKey of 2-sulfanyl-1H-pyridin-4-one?
The InChIKey is OYMTWUYXTXPUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NOS/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8).
What are the key properties of 2-sulfanyl-1H-pyridin-4-one?
2-sulfanyl-1H-pyridin-4-one has a molecular weight of 127.17 g/mol, XLogP of 0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-1H-pyridin-4-one is sourced from PubChem (CID 19816896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).