N-(1-ethylsulfonylpropan-2-yl)-3-methylbut-2-en-1-amine

C10H21NO2S — CID 103522736

IUPACN-(1-ethylsulfonylpropan-2-yl)-3-methylbut-2-en-1-amine
SMILESCCS(=O)(=O)CC(C)NCC=C(C)C
InChIInChI=1S/C10H21NO2S/c1-5-14(12,13)8-10(4)11-7-6-9(2)3/h6,10-11H,5,7-8H2,1-4H3
InChIKeyVNVJCOJXHCDIJQ-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.37
Rot. Bonds6

About N-(1-ethylsulfonylpropan-2-yl)-3-methylbut-2-en-1-amine

N-(1-ethylsulfonylpropan-2-yl)-3-methylbut-2-en-1-amine (PubChem CID 103522736) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is N-(1-ethylsulfonylpropan-2-yl)-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-(1-ethylsulfonylpropan-2-yl)-3-methylbut-2-en-1-amine
PubChem CID103522736
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC NameN-(1-ethylsulfonylpropan-2-yl)-3-methylbut-2-en-1-amine
SMILESCCS(=O)(=O)CC(C)NCC=C(C)C
InChIInChI=1S/C10H21NO2S/c1-5-14(12,13)8-10(4)11-7-6-9(2)3/h6,10-11H,5,7-8H2,1-4H3
InChIKeyVNVJCOJXHCDIJQ-UHFFFAOYSA-N
XLogP1.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.37
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 N-(1-ethylsulfonylpropan-2-yl)-3-methylbut-2-en-1-amine?
The IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-3-methylbut-2-en-1-amine (CID 103522736) is N-(1-ethylsulfonylpropan-2-yl)-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-(1-ethylsulfonylpropan-2-yl)-3-methylbut-2-en-1-amine?
The canonical SMILES for N-(1-ethylsulfonylpropan-2-yl)-3-methylbut-2-en-1-amine is CCS(=O)(=O)CC(C)NCC=C(C)C.
What is the InChIKey of N-(1-ethylsulfonylpropan-2-yl)-3-methylbut-2-en-1-amine?
The InChIKey is VNVJCOJXHCDIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-5-14(12,13)8-10(4)11-7-6-9(2)3/h6,10-11H,5,7-8H2,1-4H3.
What are the key properties of N-(1-ethylsulfonylpropan-2-yl)-3-methylbut-2-en-1-amine?
N-(1-ethylsulfonylpropan-2-yl)-3-methylbut-2-en-1-amine has a molecular weight of 219.35 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpropan-2-yl)-3-methylbut-2-en-1-amine is sourced from PubChem (CID 103522736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).