3-(sulfanylmethyl)-1H-pyridin-2-one

C6H7NOS — CID 82527350

IUPAC3-(sulfanylmethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cccc1CS
InChIInChI=1S/C6H7NOS/c8-6-5(4-9)2-1-3-7-6/h1-3,9H,4H2,(H,7,8)
InChIKeyKRLDRRNFZBQJBN-UHFFFAOYSA-N
MW141.19 g/mol
LogP0.80
Rot. Bonds1

About 3-(sulfanylmethyl)-1H-pyridin-2-one

3-(sulfanylmethyl)-1H-pyridin-2-one (PubChem CID 82527350) has the molecular formula C6H7NOS and a molecular weight of 141.19 g/mol. Its IUPAC name is 3-(sulfanylmethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(sulfanylmethyl)-1H-pyridin-2-one
PubChem CID82527350
Molecular FormulaC6H7NOS
Molecular Weight141.19 g/mol
Exact Mass141.02
IUPAC Name3-(sulfanylmethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cccc1CS
InChIInChI=1S/C6H7NOS/c8-6-5(4-9)2-1-3-7-6/h1-3,9H,4H2,(H,7,8)
InChIKeyKRLDRRNFZBQJBN-UHFFFAOYSA-N
XLogP0.80
TPSA32.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 50.80
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-(sulfanylmethyl)-1H-pyridin-2-one?
The IUPAC name of 3-(sulfanylmethyl)-1H-pyridin-2-one (CID 82527350) is 3-(sulfanylmethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(sulfanylmethyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(sulfanylmethyl)-1H-pyridin-2-one is O=c1[nH]cccc1CS.
What is the InChIKey of 3-(sulfanylmethyl)-1H-pyridin-2-one?
The InChIKey is KRLDRRNFZBQJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NOS/c8-6-5(4-9)2-1-3-7-6/h1-3,9H,4H2,(H,7,8).
What are the key properties of 3-(sulfanylmethyl)-1H-pyridin-2-one?
3-(sulfanylmethyl)-1H-pyridin-2-one has a molecular weight of 141.19 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(sulfanylmethyl)-1H-pyridin-2-one is sourced from PubChem (CID 82527350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).