5,5-dimethyl-3-(2-propylsulfonylethyl)cyclohex-2-en-1-amine

C13H25NO2S — CID 106732400

IUPAC5,5-dimethyl-3-(2-propylsulfonylethyl)cyclohex-2-en-1-amine
SMILESCCCS(=O)(=O)CCC1=CC(N)CC(C)(C)C1
InChIInChI=1S/C13H25NO2S/c1-4-6-17(15,16)7-5-11-8-12(14)10-13(2,3)9-11/h8,12H,4-7,9-10,14H2,1-3H3
InChIKeyQWWIDKRFLJLSNT-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.28
Rot. Bonds5

About 5,5-dimethyl-3-(2-propylsulfonylethyl)cyclohex-2-en-1-amine

5,5-dimethyl-3-(2-propylsulfonylethyl)cyclohex-2-en-1-amine (PubChem CID 106732400) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 5,5-dimethyl-3-(2-propylsulfonylethyl)cyclohex-2-en-1-amine.

Molecular Properties

Compound Name5,5-dimethyl-3-(2-propylsulfonylethyl)cyclohex-2-en-1-amine
PubChem CID106732400
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name5,5-dimethyl-3-(2-propylsulfonylethyl)cyclohex-2-en-1-amine
SMILESCCCS(=O)(=O)CCC1=CC(N)CC(C)(C)C1
InChIInChI=1S/C13H25NO2S/c1-4-6-17(15,16)7-5-11-8-12(14)10-13(2,3)9-11/h8,12H,4-7,9-10,14H2,1-3H3
InChIKeyQWWIDKRFLJLSNT-UHFFFAOYSA-N
XLogP2.28
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-3-(2-propylsulfonylethyl)cyclohex-2-en-1-amine 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 5,5-dimethyl-3-(2-propylsulfonylethyl)cyclohex-2-en-1-amine?
The IUPAC name of 5,5-dimethyl-3-(2-propylsulfonylethyl)cyclohex-2-en-1-amine (CID 106732400) is 5,5-dimethyl-3-(2-propylsulfonylethyl)cyclohex-2-en-1-amine.
What is the SMILES notation for 5,5-dimethyl-3-(2-propylsulfonylethyl)cyclohex-2-en-1-amine?
The canonical SMILES for 5,5-dimethyl-3-(2-propylsulfonylethyl)cyclohex-2-en-1-amine is CCCS(=O)(=O)CCC1=CC(N)CC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-3-(2-propylsulfonylethyl)cyclohex-2-en-1-amine?
The InChIKey is QWWIDKRFLJLSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-4-6-17(15,16)7-5-11-8-12(14)10-13(2,3)9-11/h8,12H,4-7,9-10,14H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-(2-propylsulfonylethyl)cyclohex-2-en-1-amine?
5,5-dimethyl-3-(2-propylsulfonylethyl)cyclohex-2-en-1-amine has a molecular weight of 259.41 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(2-propylsulfonylethyl)cyclohex-2-en-1-amine is sourced from PubChem (CID 106732400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).