4-chloro-N-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine

C8H16ClNO2S — CID 79849679

IUPAC4-chloro-N-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine
SMILESCN(CC=CCCl)CCS(C)(=O)=O
InChIInChI=1S/C8H16ClNO2S/c1-10(6-4-3-5-9)7-8-13(2,11)12/h3-4H,5-8H2,1-2H3
InChIKeyQWCKPLFUYKSFLU-UHFFFAOYSA-N
MW225.74 g/mol
LogP0.76
Rot. Bonds6

About 4-chloro-N-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine

4-chloro-N-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine (PubChem CID 79849679) has the molecular formula C8H16ClNO2S and a molecular weight of 225.74 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine.

Molecular Properties

Compound Name4-chloro-N-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine
PubChem CID79849679
Molecular FormulaC8H16ClNO2S
Molecular Weight225.74 g/mol
Exact Mass225.06
IUPAC Name4-chloro-N-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine
SMILESCN(CC=CCCl)CCS(C)(=O)=O
InChIInChI=1S/C8H16ClNO2S/c1-10(6-4-3-5-9)7-8-13(2,11)12/h3-4H,5-8H2,1-2H3
InChIKeyQWCKPLFUYKSFLU-UHFFFAOYSA-N
XLogP0.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine?
The IUPAC name of 4-chloro-N-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine (CID 79849679) is 4-chloro-N-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine.
What is the SMILES notation for 4-chloro-N-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine?
The canonical SMILES for 4-chloro-N-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine is CN(CC=CCCl)CCS(C)(=O)=O.
What is the InChIKey of 4-chloro-N-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine?
The InChIKey is QWCKPLFUYKSFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO2S/c1-10(6-4-3-5-9)7-8-13(2,11)12/h3-4H,5-8H2,1-2H3.
What are the key properties of 4-chloro-N-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine?
4-chloro-N-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine has a molecular weight of 225.74 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine is sourced from PubChem (CID 79849679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).