3-(3-ethylsulfonylpropyl)cyclohex-2-en-1-amine

C11H21NO2S — CID 65172047

IUPAC3-(3-ethylsulfonylpropyl)cyclohex-2-en-1-amine
SMILESCCS(=O)(=O)CCCC1=CC(N)CCC1
InChIInChI=1S/C11H21NO2S/c1-2-15(13,14)8-4-6-10-5-3-7-11(12)9-10/h9,11H,2-8,12H2,1H3
InChIKeyOBIVIXQCGCEQJJ-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.64
Rot. Bonds5

About 3-(3-ethylsulfonylpropyl)cyclohex-2-en-1-amine

3-(3-ethylsulfonylpropyl)cyclohex-2-en-1-amine (PubChem CID 65172047) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 3-(3-ethylsulfonylpropyl)cyclohex-2-en-1-amine.

Molecular Properties

Compound Name3-(3-ethylsulfonylpropyl)cyclohex-2-en-1-amine
PubChem CID65172047
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name3-(3-ethylsulfonylpropyl)cyclohex-2-en-1-amine
SMILESCCS(=O)(=O)CCCC1=CC(N)CCC1
InChIInChI=1S/C11H21NO2S/c1-2-15(13,14)8-4-6-10-5-3-7-11(12)9-10/h9,11H,2-8,12H2,1H3
InChIKeyOBIVIXQCGCEQJJ-UHFFFAOYSA-N
XLogP1.64
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfonylpropyl)cyclohex-2-en-1-amine?
The IUPAC name of 3-(3-ethylsulfonylpropyl)cyclohex-2-en-1-amine (CID 65172047) is 3-(3-ethylsulfonylpropyl)cyclohex-2-en-1-amine.
What is the SMILES notation for 3-(3-ethylsulfonylpropyl)cyclohex-2-en-1-amine?
The canonical SMILES for 3-(3-ethylsulfonylpropyl)cyclohex-2-en-1-amine is CCS(=O)(=O)CCCC1=CC(N)CCC1.
What is the InChIKey of 3-(3-ethylsulfonylpropyl)cyclohex-2-en-1-amine?
The InChIKey is OBIVIXQCGCEQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-2-15(13,14)8-4-6-10-5-3-7-11(12)9-10/h9,11H,2-8,12H2,1H3.
What are the key properties of 3-(3-ethylsulfonylpropyl)cyclohex-2-en-1-amine?
3-(3-ethylsulfonylpropyl)cyclohex-2-en-1-amine has a molecular weight of 231.36 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfonylpropyl)cyclohex-2-en-1-amine is sourced from PubChem (CID 65172047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).