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'}

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Related Compounds

6-Methylsulfonyl-6-propylcyclohexa-2,4-dien-1-amine
CID 68757194
4a-(1-Ethylsulfonylethenyl)-3-methylidene-1,2,4,5,6,7-hexahydronaphthalen-2-amine
CID 126735696
4-Methylsulfonyl-3-(methylsulfonylmethyl)cyclohex-2-en-1-amine
CID 163688946
(1S)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
CID 164769201
4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
CID 164769214
(1R)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
CID 164769310
4-(2-methylbutan-2-yl)-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
CID 167126841
1-(Cyclohexen-1-yl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 64019107
1-(Cyclohexen-1-yl)-2-methylsulfonylethanamine
CID 64019108
1-(cyclohexen-1-yl)-N-methyl-2-methylsulfonylethanamine
CID 64019110
1-(Cyclopenten-1-yl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 64019527
1-(cyclohexen-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 64903912

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).