1-(2-ethylsulfonylethyl)pyridine-2-thione

C9H13NO2S2 — CID 45118721

IUPAC1-(2-ethylsulfonylethyl)pyridine-2-thione
SMILESCCS(=O)(=O)CCn1ccccc1=S
InChIInChI=1S/C9H13NO2S2/c1-2-14(11,12)8-7-10-6-4-3-5-9(10)13/h3-6H,2,7-8H2,1H3
InChIKeyWZAHRPDEOBTRAQ-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.65
Rot. Bonds4

About 1-(2-ethylsulfonylethyl)pyridine-2-thione

1-(2-ethylsulfonylethyl)pyridine-2-thione (PubChem CID 45118721) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)pyridine-2-thione.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)pyridine-2-thione
PubChem CID45118721
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Name1-(2-ethylsulfonylethyl)pyridine-2-thione
SMILESCCS(=O)(=O)CCn1ccccc1=S
InChIInChI=1S/C9H13NO2S2/c1-2-14(11,12)8-7-10-6-4-3-5-9(10)13/h3-6H,2,7-8H2,1H3
InChIKeyWZAHRPDEOBTRAQ-UHFFFAOYSA-N
XLogP1.65
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2-ethylsulfonylethyl)pyridine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)pyridine-2-thione?
The IUPAC name of 1-(2-ethylsulfonylethyl)pyridine-2-thione (CID 45118721) is 1-(2-ethylsulfonylethyl)pyridine-2-thione.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)pyridine-2-thione?
The canonical SMILES for 1-(2-ethylsulfonylethyl)pyridine-2-thione is CCS(=O)(=O)CCn1ccccc1=S.
What is the InChIKey of 1-(2-ethylsulfonylethyl)pyridine-2-thione?
The InChIKey is WZAHRPDEOBTRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-2-14(11,12)8-7-10-6-4-3-5-9(10)13/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-(2-ethylsulfonylethyl)pyridine-2-thione?
1-(2-ethylsulfonylethyl)pyridine-2-thione has a molecular weight of 231.34 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)pyridine-2-thione is sourced from PubChem (CID 45118721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).