(1R)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine

C13H25NO2S — CID 164769310

IUPAC(1R)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
SMILESCC(C)(C)C1=CC[C@H](NCCS(C)(=O)=O)CC1
InChIInChI=1S/C13H25NO2S/c1-13(2,3)11-5-7-12(8-6-11)14-9-10-17(4,15)16/h5,12,14H,6-10H2,1-4H3/t12-/m0/s1
InChIKeyZTOWOAJZMVXYHT-LBPRGKRZSA-N
MW259.41 g/mol
LogP2.15
Rot. Bonds4

About (1R)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine

(1R)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine (PubChem CID 164769310) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is (1R)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine.

Molecular Properties

Compound Name(1R)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
PubChem CID164769310
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name(1R)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
SMILESCC(C)(C)C1=CC[C@H](NCCS(C)(=O)=O)CC1
InChIInChI=1S/C13H25NO2S/c1-13(2,3)11-5-7-12(8-6-11)14-9-10-17(4,15)16/h5,12,14H,6-10H2,1-4H3/t12-/m0/s1
InChIKeyZTOWOAJZMVXYHT-LBPRGKRZSA-N
XLogP2.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.15
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 (1R)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine?
The IUPAC name of (1R)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine (CID 164769310) is (1R)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine.
What is the SMILES notation for (1R)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine?
The canonical SMILES for (1R)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine is CC(C)(C)C1=CC[C@H](NCCS(C)(=O)=O)CC1.
What is the InChIKey of (1R)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine?
The InChIKey is ZTOWOAJZMVXYHT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-13(2,3)11-5-7-12(8-6-11)14-9-10-17(4,15)16/h5,12,14H,6-10H2,1-4H3/t12-/m0/s1.
What are the key properties of (1R)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine?
(1R)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine has a molecular weight of 259.41 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine is sourced from PubChem (CID 164769310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).