2-ethenyl-N-ethyl-5-ethylsulfonyl-2-methylpentan-1-amine

C12H25NO2S — CID 102640730

IUPAC2-ethenyl-N-ethyl-5-ethylsulfonyl-2-methylpentan-1-amine
SMILESC=CC(C)(CCCS(=O)(=O)CC)CNCC
InChIInChI=1S/C12H25NO2S/c1-5-12(4,11-13-6-2)9-8-10-16(14,15)7-3/h5,13H,1,6-11H2,2-4H3
InChIKeyYPPGWKFBGALCBH-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.00
Rot. Bonds9

About 2-ethenyl-N-ethyl-5-ethylsulfonyl-2-methylpentan-1-amine

2-ethenyl-N-ethyl-5-ethylsulfonyl-2-methylpentan-1-amine (PubChem CID 102640730) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-ethenyl-N-ethyl-5-ethylsulfonyl-2-methylpentan-1-amine.

Molecular Properties

Compound Name2-ethenyl-N-ethyl-5-ethylsulfonyl-2-methylpentan-1-amine
PubChem CID102640730
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-ethenyl-N-ethyl-5-ethylsulfonyl-2-methylpentan-1-amine
SMILESC=CC(C)(CCCS(=O)(=O)CC)CNCC
InChIInChI=1S/C12H25NO2S/c1-5-12(4,11-13-6-2)9-8-10-16(14,15)7-3/h5,13H,1,6-11H2,2-4H3
InChIKeyYPPGWKFBGALCBH-UHFFFAOYSA-N
XLogP2.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.00
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

N-ethyl-5-ethylsulfonyl-2,2-dimethylpentan-1-amine
CID 65097557
5-ethylsulfonyl-2,2-dimethyl-N-propylpentan-1-amine
CID 65097558
N-(cyclohex-3-en-1-ylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine
CID 75387511
N-[(1,1-dioxothiolan-2-yl)methyl]pent-4-en-1-amine
CID 81039174
N-[[(1R)-cyclohex-3-en-1-yl]methyl]-2,2-dimethyl-4-methylsulfonylbutan-1-amine
CID 97240088
N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2,2-dimethyl-4-methylsulfonylbutan-1-amine
CID 97240089
2-Ethenyl-2-methyl-5-methylsulfonylpentan-1-amine
CID 102640295
2-Ethenyl-5-ethylsulfonyl-2-methylpentan-1-amine
CID 102640384
N,2-dimethyl-2-(2-methylsulfonylethyl)but-3-en-1-amine
CID 102640464
2-ethenyl-N,2-dimethyl-5-methylsulfonylpentan-1-amine
CID 102640476
2-(2-ethylsulfonylethyl)-N,2-dimethylbut-3-en-1-amine
CID 102640549
2-ethenyl-5-ethylsulfonyl-N,2-dimethylpentan-1-amine
CID 102640561

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-N-ethyl-5-ethylsulfonyl-2-methylpentan-1-amine?
The IUPAC name of 2-ethenyl-N-ethyl-5-ethylsulfonyl-2-methylpentan-1-amine (CID 102640730) is 2-ethenyl-N-ethyl-5-ethylsulfonyl-2-methylpentan-1-amine.
What is the SMILES notation for 2-ethenyl-N-ethyl-5-ethylsulfonyl-2-methylpentan-1-amine?
The canonical SMILES for 2-ethenyl-N-ethyl-5-ethylsulfonyl-2-methylpentan-1-amine is C=CC(C)(CCCS(=O)(=O)CC)CNCC.
What is the InChIKey of 2-ethenyl-N-ethyl-5-ethylsulfonyl-2-methylpentan-1-amine?
The InChIKey is YPPGWKFBGALCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-5-12(4,11-13-6-2)9-8-10-16(14,15)7-3/h5,13H,1,6-11H2,2-4H3.
What are the key properties of 2-ethenyl-N-ethyl-5-ethylsulfonyl-2-methylpentan-1-amine?
2-ethenyl-N-ethyl-5-ethylsulfonyl-2-methylpentan-1-amine has a molecular weight of 247.40 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-N-ethyl-5-ethylsulfonyl-2-methylpentan-1-amine is sourced from PubChem (CID 102640730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).