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

C5H5NOS — CID 10606752

IUPAC3-sulfanyl-1H-pyridin-2-one
SMILESO=c1[nH]cccc1S
InChIInChI=1S/C5H5NOS/c7-5-4(8)2-1-3-6-5/h1-3,8H,(H,6,7)
InChIKeyCFQVMMFFPCCTPS-UHFFFAOYSA-N
MW127.17 g/mol
LogP0.66
Rot. Bonds

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

3-sulfanyl-1H-pyridin-2-one (PubChem CID 10606752) has the molecular formula C5H5NOS and a molecular weight of 127.17 g/mol. Its IUPAC name is 3-sulfanyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-sulfanyl-1H-pyridin-2-one
PubChem CID10606752
Molecular FormulaC5H5NOS
Molecular Weight127.17 g/mol
Exact Mass127.01
IUPAC Name3-sulfanyl-1H-pyridin-2-one
SMILESO=c1[nH]cccc1S
InChIInChI=1S/C5H5NOS/c7-5-4(8)2-1-3-6-5/h1-3,8H,(H,6,7)
InChIKeyCFQVMMFFPCCTPS-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 3-sulfanyl-1H-pyridin-2-one?
The IUPAC name of 3-sulfanyl-1H-pyridin-2-one (CID 10606752) is 3-sulfanyl-1H-pyridin-2-one.
What is the SMILES notation for 3-sulfanyl-1H-pyridin-2-one?
The canonical SMILES for 3-sulfanyl-1H-pyridin-2-one is O=c1[nH]cccc1S.
What is the InChIKey of 3-sulfanyl-1H-pyridin-2-one?
The InChIKey is CFQVMMFFPCCTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NOS/c7-5-4(8)2-1-3-6-5/h1-3,8H,(H,6,7).
What are the key properties of 3-sulfanyl-1H-pyridin-2-one?
3-sulfanyl-1H-pyridin-2-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 3-sulfanyl-1H-pyridin-2-one is sourced from PubChem (CID 10606752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).