5-(propan-2-ylsulfonylmethyl)-1,2,3,6-tetrahydropyridine

C9H17NO2S — CID 117125518

IUPAC5-(propan-2-ylsulfonylmethyl)-1,2,3,6-tetrahydropyridine
SMILESCC(C)S(=O)(=O)CC1=CCCNC1
InChIInChI=1S/C9H17NO2S/c1-8(2)13(11,12)7-9-4-3-5-10-6-9/h4,8,10H,3,5-7H2,1-2H3
InChIKeyJJWAUCXARPKPHE-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.73
Rot. Bonds3

About 5-(propan-2-ylsulfonylmethyl)-1,2,3,6-tetrahydropyridine

5-(propan-2-ylsulfonylmethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 117125518) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 5-(propan-2-ylsulfonylmethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name5-(propan-2-ylsulfonylmethyl)-1,2,3,6-tetrahydropyridine
PubChem CID117125518
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name5-(propan-2-ylsulfonylmethyl)-1,2,3,6-tetrahydropyridine
SMILESCC(C)S(=O)(=O)CC1=CCCNC1
InChIInChI=1S/C9H17NO2S/c1-8(2)13(11,12)7-9-4-3-5-10-6-9/h4,8,10H,3,5-7H2,1-2H3
InChIKeyJJWAUCXARPKPHE-UHFFFAOYSA-N
XLogP0.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(propan-2-ylsulfonylmethyl)-1,2,3,6-tetrahydropyridine 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 5-(propan-2-ylsulfonylmethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 5-(propan-2-ylsulfonylmethyl)-1,2,3,6-tetrahydropyridine (CID 117125518) is 5-(propan-2-ylsulfonylmethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 5-(propan-2-ylsulfonylmethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 5-(propan-2-ylsulfonylmethyl)-1,2,3,6-tetrahydropyridine is CC(C)S(=O)(=O)CC1=CCCNC1.
What is the InChIKey of 5-(propan-2-ylsulfonylmethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is JJWAUCXARPKPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-8(2)13(11,12)7-9-4-3-5-10-6-9/h4,8,10H,3,5-7H2,1-2H3.
What are the key properties of 5-(propan-2-ylsulfonylmethyl)-1,2,3,6-tetrahydropyridine?
5-(propan-2-ylsulfonylmethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 203.31 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-ylsulfonylmethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 117125518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).