(E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine

C9H19NO2S — CID 144566520

IUPAC(E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine
SMILESC/C=C/CN(C)CCCS(C)(=O)=O
InChIInChI=1S/C9H19NO2S/c1-4-5-7-10(2)8-6-9-13(3,11)12/h4-5H,6-9H2,1-3H3/b5-4+
InChIKeyPOAIOQBRZLGQLS-SNAWJCMRSA-N
MW205.32 g/mol
LogP0.93
Rot. Bonds6

About (E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine

(E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine (PubChem CID 144566520) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is (E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine
PubChem CID144566520
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name(E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine
SMILESC/C=C/CN(C)CCCS(C)(=O)=O
InChIInChI=1S/C9H19NO2S/c1-4-5-7-10(2)8-6-9-13(3,11)12/h4-5H,6-9H2,1-3H3/b5-4+
InChIKeyPOAIOQBRZLGQLS-SNAWJCMRSA-N
XLogP0.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.93
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

3-(N,N-diallyl-N-methylammonio)-propanesulfonate
CID 59435291
Allyldimethyl(3-sulphonatopropyl)ammonium
CID 3022596
N-but-2-enyl-N-methyl-1,1-dioxothian-4-amine
CID 169447952
Dimethyl-prop-2-enyl-(3-sulfopropyl)azanium
CID 3022597
Methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium
CID 19843571
1-[Bis(prop-2-enyl)amino]butane-2-sulfonic acid
CID 21245392
Methyl-bis(prop-2-enyl)-(4-sulfobutyl)azanium
CID 21885270
N,N-dimethyl-2-methylsulfonylpent-4-en-1-amine
CID 22082535
(3S)-N-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 52146666
3-butylsulfonyl-N,N-dimethylprop-2-en-1-amine
CID 54357399
Methyl-[3-(methylidene-oxido-oxo-lambda6-sulfanyl)propyl]-bis(prop-2-enyl)azanium
CID 58100790
3-(Hydroxy-methylidene-oxo-lambda6-sulfanyl)propyl-methyl-bis(prop-2-enyl)azanium
CID 58100791

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine?
The IUPAC name of (E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine (CID 144566520) is (E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine.
What is the SMILES notation for (E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine?
The canonical SMILES for (E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine is C/C=C/CN(C)CCCS(C)(=O)=O.
What is the InChIKey of (E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine?
The InChIKey is POAIOQBRZLGQLS-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-4-5-7-10(2)8-6-9-13(3,11)12/h4-5H,6-9H2,1-3H3/b5-4+.
What are the key properties of (E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine?
(E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine has a molecular weight of 205.32 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine is sourced from PubChem (CID 144566520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).