1-sulfanylpyridin-4-one

C5H5NOS — CID 57067594

IUPAC1-sulfanylpyridin-4-one
SMILESO=c1ccn(S)cc1
InChIInChI=1S/C5H5NOS/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChIKeyTYHXKBPPQCUJQB-UHFFFAOYSA-N
MW127.17 g/mol
LogP0.54
Rot. Bonds

About 1-sulfanylpyridin-4-one

1-sulfanylpyridin-4-one (PubChem CID 57067594) has the molecular formula C5H5NOS and a molecular weight of 127.17 g/mol. Its IUPAC name is 1-sulfanylpyridin-4-one.

Molecular Properties

Compound Name1-sulfanylpyridin-4-one
PubChem CID57067594
Molecular FormulaC5H5NOS
Molecular Weight127.17 g/mol
Exact Mass127.01
IUPAC Name1-sulfanylpyridin-4-one
SMILESO=c1ccn(S)cc1
InChIInChI=1S/C5H5NOS/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChIKeyTYHXKBPPQCUJQB-UHFFFAOYSA-N
XLogP0.54
TPSA22.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-sulfanylpyridin-4-one?
The IUPAC name of 1-sulfanylpyridin-4-one (CID 57067594) is 1-sulfanylpyridin-4-one.
What is the SMILES notation for 1-sulfanylpyridin-4-one?
The canonical SMILES for 1-sulfanylpyridin-4-one is O=c1ccn(S)cc1.
What is the InChIKey of 1-sulfanylpyridin-4-one?
The InChIKey is TYHXKBPPQCUJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NOS/c7-5-1-3-6(8)4-2-5/h1-4,8H.
What are the key properties of 1-sulfanylpyridin-4-one?
1-sulfanylpyridin-4-one has a molecular weight of 127.17 g/mol, XLogP of 0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylpyridin-4-one is sourced from PubChem (CID 57067594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).