N,2-dimethyl-2-(2-methylsulfonylethyl)but-3-en-1-amine

C9H19NO2S — CID 102640464

IUPACN,2-dimethyl-2-(2-methylsulfonylethyl)but-3-en-1-amine
SMILESC=CC(C)(CCS(C)(=O)=O)CNC
InChIInChI=1S/C9H19NO2S/c1-5-9(2,8-10-3)6-7-13(4,11)12/h5,10H,1,6-8H2,2-4H3
InChIKeyGKAHEUAQIRHBFG-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.83
Rot. Bonds6

About N,2-dimethyl-2-(2-methylsulfonylethyl)but-3-en-1-amine

N,2-dimethyl-2-(2-methylsulfonylethyl)but-3-en-1-amine (PubChem CID 102640464) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is N,2-dimethyl-2-(2-methylsulfonylethyl)but-3-en-1-amine.

Molecular Properties

Compound NameN,2-dimethyl-2-(2-methylsulfonylethyl)but-3-en-1-amine
PubChem CID102640464
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC NameN,2-dimethyl-2-(2-methylsulfonylethyl)but-3-en-1-amine
SMILESC=CC(C)(CCS(C)(=O)=O)CNC
InChIInChI=1S/C9H19NO2S/c1-5-9(2,8-10-3)6-7-13(4,11)12/h5,10H,1,6-8H2,2-4H3
InChIKeyGKAHEUAQIRHBFG-UHFFFAOYSA-N
XLogP0.83
TPSA46.17 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 ≤ 50.83
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-(3,3-dimethylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60693769
N-(3-methylsulfonylpropyl)pent-4-en-1-amine
CID 64314648
N-(2-methylsulfonylethyl)pent-4-en-1-amine
CID 64315814
N-(2-methyl-2-methylsulfonylpropyl)pent-4-en-1-amine
CID 79552465
2-Methyl-2-(2-methylsulfonylethyl)but-3-en-1-amine
CID 102640283
2-Ethenyl-2-methyl-5-methylsulfonylpentan-1-amine
CID 102640295
2-(2-Ethylsulfonylethyl)-2-methylbut-3-en-1-amine
CID 102640370
2-Ethenyl-5-ethylsulfonyl-2-methylpentan-1-amine
CID 102640384
N,2-dimethyl-2-(2-methylsulfanylethyl)but-3-en-1-amine
CID 102640448
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 N,2-dimethyl-2-(2-methylsulfonylethyl)but-3-en-1-amine?
The IUPAC name of N,2-dimethyl-2-(2-methylsulfonylethyl)but-3-en-1-amine (CID 102640464) is N,2-dimethyl-2-(2-methylsulfonylethyl)but-3-en-1-amine.
What is the SMILES notation for N,2-dimethyl-2-(2-methylsulfonylethyl)but-3-en-1-amine?
The canonical SMILES for N,2-dimethyl-2-(2-methylsulfonylethyl)but-3-en-1-amine is C=CC(C)(CCS(C)(=O)=O)CNC.
What is the InChIKey of N,2-dimethyl-2-(2-methylsulfonylethyl)but-3-en-1-amine?
The InChIKey is GKAHEUAQIRHBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-5-9(2,8-10-3)6-7-13(4,11)12/h5,10H,1,6-8H2,2-4H3.
What are the key properties of N,2-dimethyl-2-(2-methylsulfonylethyl)but-3-en-1-amine?
N,2-dimethyl-2-(2-methylsulfonylethyl)but-3-en-1-amine has a molecular weight of 205.32 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-2-(2-methylsulfonylethyl)but-3-en-1-amine is sourced from PubChem (CID 102640464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).