N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylpropan-1-amine

C12H23NO2S — CID 63191727

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCCC1=CCCCC1
InChIInChI=1S/C12H23NO2S/c1-16(14,15)11-5-9-13-10-8-12-6-3-2-4-7-12/h6,13H,2-5,7-11H2,1H3
InChIKeyVOSLFSNWXWZKKO-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.90
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylpropan-1-amine

N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylpropan-1-amine (PubChem CID 63191727) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylpropan-1-amine
PubChem CID63191727
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCCC1=CCCCC1
InChIInChI=1S/C12H23NO2S/c1-16(14,15)11-5-9-13-10-8-12-6-3-2-4-7-12/h6,13H,2-5,7-11H2,1H3
InChIKeyVOSLFSNWXWZKKO-UHFFFAOYSA-N
XLogP1.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylpropan-1-amine (CID 63191727) is N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylpropan-1-amine is CS(=O)(=O)CCCNCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is VOSLFSNWXWZKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-16(14,15)11-5-9-13-10-8-12-6-3-2-4-7-12/h6,13H,2-5,7-11H2,1H3.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylpropan-1-amine?
N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 245.39 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 63191727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).