N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine

C13H25NO2S — CID 97160256

IUPACN-[[(1S)-cyclohex-3-en-1-yl]methyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine
SMILESCN(C[C@@H]1CC=CCC1)CC(C)(C)S(C)(=O)=O
InChIInChI=1S/C13H25NO2S/c1-13(2,17(4,15)16)11-14(3)10-12-8-6-5-7-9-12/h5-6,12H,7-11H2,1-4H3/t12-/m1/s1
InChIKeyIMEOTFADLABTTG-GFCCVEGCSA-N
MW259.41 g/mol
LogP2.10
Rot. Bonds5

About N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine

N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine (PubChem CID 97160256) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[[(1S)-cyclohex-3-en-1-yl]methyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine
PubChem CID97160256
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC NameN-[[(1S)-cyclohex-3-en-1-yl]methyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine
SMILESCN(C[C@@H]1CC=CCC1)CC(C)(C)S(C)(=O)=O
InChIInChI=1S/C13H25NO2S/c1-13(2,17(4,15)16)11-14(3)10-12-8-6-5-7-9-12/h5-6,12H,7-11H2,1-4H3/t12-/m1/s1
InChIKeyIMEOTFADLABTTG-GFCCVEGCSA-N
XLogP2.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.10
H-Bond Donors ≤ 50
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 N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine (CID 97160256) is N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine is CN(C[C@@H]1CC=CCC1)CC(C)(C)S(C)(=O)=O.
What is the InChIKey of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine?
The InChIKey is IMEOTFADLABTTG-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-13(2,17(4,15)16)11-14(3)10-12-8-6-5-7-9-12/h5-6,12H,7-11H2,1-4H3/t12-/m1/s1.
What are the key properties of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine?
N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine has a molecular weight of 259.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 97160256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).