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

C12H23NO2S — CID 65176918

IUPAC5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-amine
SMILESCC1(C)CC(CCCS(C)(=O)=O)=CC(N)C1
InChIInChI=1S/C12H23NO2S/c1-12(2)8-10(7-11(13)9-12)5-4-6-16(3,14)15/h7,11H,4-6,8-9,13H2,1-3H3
InChIKeySYTHTWPNNYCHRL-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.88
Rot. Bonds4

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

5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-amine (PubChem CID 65176918) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-amine.

Molecular Properties

Compound Name5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-amine
PubChem CID65176918
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-amine
SMILESCC1(C)CC(CCCS(C)(=O)=O)=CC(N)C1
InChIInChI=1S/C12H23NO2S/c1-12(2)8-10(7-11(13)9-12)5-4-6-16(3,14)15/h7,11H,4-6,8-9,13H2,1-3H3
InChIKeySYTHTWPNNYCHRL-UHFFFAOYSA-N
XLogP1.88
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.88
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 5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-amine?
The IUPAC name of 5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-amine (CID 65176918) is 5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-amine.
What is the SMILES notation for 5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-amine?
The canonical SMILES for 5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-amine is CC1(C)CC(CCCS(C)(=O)=O)=CC(N)C1.
What is the InChIKey of 5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-amine?
The InChIKey is SYTHTWPNNYCHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-12(2)8-10(7-11(13)9-12)5-4-6-16(3,14)15/h7,11H,4-6,8-9,13H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-amine?
5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-amine has a molecular weight of 245.39 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-amine is sourced from PubChem (CID 65176918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).