1-(2-methylsulfanylethyl)-4-sulfanylpyridin-2-one

C8H11NOS2 — CID 139609209

IUPAC1-(2-methylsulfanylethyl)-4-sulfanylpyridin-2-one
SMILESCSCCn1ccc(S)cc1=O
InChIInChI=1S/C8H11NOS2/c1-12-5-4-9-3-2-7(11)6-8(9)10/h2-3,6,11H,4-5H2,1H3
InChIKeyWPMCNRCRZLZYOB-UHFFFAOYSA-N
MW201.32 g/mol
LogP1.50
Rot. Bonds3

About 1-(2-methylsulfanylethyl)-4-sulfanylpyridin-2-one

1-(2-methylsulfanylethyl)-4-sulfanylpyridin-2-one (PubChem CID 139609209) has the molecular formula C8H11NOS2 and a molecular weight of 201.32 g/mol. Its IUPAC name is 1-(2-methylsulfanylethyl)-4-sulfanylpyridin-2-one.

Molecular Properties

Compound Name1-(2-methylsulfanylethyl)-4-sulfanylpyridin-2-one
PubChem CID139609209
Molecular FormulaC8H11NOS2
Molecular Weight201.32 g/mol
Exact Mass201.03
IUPAC Name1-(2-methylsulfanylethyl)-4-sulfanylpyridin-2-one
SMILESCSCCn1ccc(S)cc1=O
InChIInChI=1S/C8H11NOS2/c1-12-5-4-9-3-2-7(11)6-8(9)10/h2-3,6,11H,4-5H2,1H3
InChIKeyWPMCNRCRZLZYOB-UHFFFAOYSA-N
XLogP1.50
TPSA22.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-methylsulfanylethyl)-4-sulfanylpyridin-2-one?
The IUPAC name of 1-(2-methylsulfanylethyl)-4-sulfanylpyridin-2-one (CID 139609209) is 1-(2-methylsulfanylethyl)-4-sulfanylpyridin-2-one.
What is the SMILES notation for 1-(2-methylsulfanylethyl)-4-sulfanylpyridin-2-one?
The canonical SMILES for 1-(2-methylsulfanylethyl)-4-sulfanylpyridin-2-one is CSCCn1ccc(S)cc1=O.
What is the InChIKey of 1-(2-methylsulfanylethyl)-4-sulfanylpyridin-2-one?
The InChIKey is WPMCNRCRZLZYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS2/c1-12-5-4-9-3-2-7(11)6-8(9)10/h2-3,6,11H,4-5H2,1H3.
What are the key properties of 1-(2-methylsulfanylethyl)-4-sulfanylpyridin-2-one?
1-(2-methylsulfanylethyl)-4-sulfanylpyridin-2-one has a molecular weight of 201.32 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethyl)-4-sulfanylpyridin-2-one is sourced from PubChem (CID 139609209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).