2-(2-ethylsulfonylethyl)-2-methylbut-3-en-1-amine

C9H19NO2S — CID 102640370

IUPAC2-(2-ethylsulfonylethyl)-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CN)CCS(=O)(=O)CC
InChIInChI=1S/C9H19NO2S/c1-4-9(3,8-10)6-7-13(11,12)5-2/h4H,1,5-8,10H2,2-3H3
InChIKeyCOKGRTWWTIVDQW-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.96
Rot. Bonds6

About 2-(2-ethylsulfonylethyl)-2-methylbut-3-en-1-amine

2-(2-ethylsulfonylethyl)-2-methylbut-3-en-1-amine (PubChem CID 102640370) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 2-(2-ethylsulfonylethyl)-2-methylbut-3-en-1-amine.

Molecular Properties

Compound Name2-(2-ethylsulfonylethyl)-2-methylbut-3-en-1-amine
PubChem CID102640370
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name2-(2-ethylsulfonylethyl)-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CN)CCS(=O)(=O)CC
InChIInChI=1S/C9H19NO2S/c1-4-9(3,8-10)6-7-13(11,12)5-2/h4H,1,5-8,10H2,2-3H3
InChIKeyCOKGRTWWTIVDQW-UHFFFAOYSA-N
XLogP0.96
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.96
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

2-(2-ethylsulfonylethyl)-N,2-dimethylbut-3-en-1-amine
CID 102640549
3-(bromomethyl)-3-methyl-5-propylsulfonylpent-1-ene
CID 106734734
2-(2-methoxyethyl)-2-methylbut-3-en-1-amine
CID 102640309
2-methyl-2-(2-propan-2-yloxyethyl)but-3-en-1-amine
CID 102640415
2-ethenyl-2,4-dimethylpentan-1-amine
CID 102640269
4-ethylsulfonyl-2,2-dimethylbutanenitrile
CID 65263436
N-ethyl-2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-en-1-amine
CID 106730434
2-(aminomethyl)-2-ethyl-4-ethylsulfonylbutanoic acid
CID 106487495
5-ethylsulfonyl-2-fluoro-2-propylpentan-1-amine
CID 112567863
2-(2-ethylsulfonylethoxy)-2-methylpropan-1-amine
CID 65053389
4-ethylsulfonylbut-1-ene
CID 57039328
2-N-ethyl-2-N-(2-ethylsulfonylethyl)-2-methylpropane-1,2-diamine
CID 62010164

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonylethyl)-2-methylbut-3-en-1-amine?
The IUPAC name of 2-(2-ethylsulfonylethyl)-2-methylbut-3-en-1-amine (CID 102640370) is 2-(2-ethylsulfonylethyl)-2-methylbut-3-en-1-amine.
What is the SMILES notation for 2-(2-ethylsulfonylethyl)-2-methylbut-3-en-1-amine?
The canonical SMILES for 2-(2-ethylsulfonylethyl)-2-methylbut-3-en-1-amine is C=CC(C)(CN)CCS(=O)(=O)CC.
What is the InChIKey of 2-(2-ethylsulfonylethyl)-2-methylbut-3-en-1-amine?
The InChIKey is COKGRTWWTIVDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-4-9(3,8-10)6-7-13(11,12)5-2/h4H,1,5-8,10H2,2-3H3.
What are the key properties of 2-(2-ethylsulfonylethyl)-2-methylbut-3-en-1-amine?
2-(2-ethylsulfonylethyl)-2-methylbut-3-en-1-amine has a molecular weight of 205.32 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonylethyl)-2-methylbut-3-en-1-amine is sourced from PubChem (CID 102640370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).