N,N-dimethyl-1-methylsulfonylbut-3-en-1-amine

C7H15NO2S — CID 22082534

IUPACN,N-dimethyl-1-methylsulfonylbut-3-en-1-amine
SMILESC=CCC(N(C)C)S(C)(=O)=O
InChIInChI=1S/C7H15NO2S/c1-5-6-7(8(2)3)11(4,9)10/h5,7H,1,6H2,2-4H3
InChIKeyAADYCMLTHVKMNE-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.49
Rot. Bonds4

About N,N-dimethyl-1-methylsulfonylbut-3-en-1-amine

N,N-dimethyl-1-methylsulfonylbut-3-en-1-amine (PubChem CID 22082534) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is N,N-dimethyl-1-methylsulfonylbut-3-en-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-methylsulfonylbut-3-en-1-amine
PubChem CID22082534
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC NameN,N-dimethyl-1-methylsulfonylbut-3-en-1-amine
SMILESC=CCC(N(C)C)S(C)(=O)=O
InChIInChI=1S/C7H15NO2S/c1-5-6-7(8(2)3)11(4,9)10/h5,7H,1,6H2,2-4H3
InChIKeyAADYCMLTHVKMNE-UHFFFAOYSA-N
XLogP0.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 304007
N-methyl-1-methylsulfonylbut-3-en-1-amine
CID 22082531
N,N-dimethyl-2-methylsulfonylpent-4-en-1-amine
CID 22082535
N,N-dimethyl-1-methylsulfonylprop-2-en-1-amine
CID 91374999
(1,1-Dioxo-2,3-dihydrothiophen-3-yl)-trimethylazanium
CID 406993
(3S)-N,N-dimethyl-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 7452124
(3R)-N,N-dimethyl-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 7452126
[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-trimethylazanium
CID 92218222
[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-trimethylazanium
CID 92299817

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-methylsulfonylbut-3-en-1-amine?
The IUPAC name of N,N-dimethyl-1-methylsulfonylbut-3-en-1-amine (CID 22082534) is N,N-dimethyl-1-methylsulfonylbut-3-en-1-amine.
What is the SMILES notation for N,N-dimethyl-1-methylsulfonylbut-3-en-1-amine?
The canonical SMILES for N,N-dimethyl-1-methylsulfonylbut-3-en-1-amine is C=CCC(N(C)C)S(C)(=O)=O.
What is the InChIKey of N,N-dimethyl-1-methylsulfonylbut-3-en-1-amine?
The InChIKey is AADYCMLTHVKMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-5-6-7(8(2)3)11(4,9)10/h5,7H,1,6H2,2-4H3.
What are the key properties of N,N-dimethyl-1-methylsulfonylbut-3-en-1-amine?
N,N-dimethyl-1-methylsulfonylbut-3-en-1-amine has a molecular weight of 177.27 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-methylsulfonylbut-3-en-1-amine is sourced from PubChem (CID 22082534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).