2-but-3-enoxy-N-(2-methylsulfonylethyl)ethanamine

C9H19NO3S — CID 62598520

IUPAC2-but-3-enoxy-N-(2-methylsulfonylethyl)ethanamine
SMILESC=CCCOCCNCCS(C)(=O)=O
InChIInChI=1S/C9H19NO3S/c1-3-4-7-13-8-5-10-6-9-14(2,11)12/h3,10H,1,4-9H2,2H3
InChIKeySEADZMGGDLWRII-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.21
Rot. Bonds9

About 2-but-3-enoxy-N-(2-methylsulfonylethyl)ethanamine

2-but-3-enoxy-N-(2-methylsulfonylethyl)ethanamine (PubChem CID 62598520) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-but-3-enoxy-N-(2-methylsulfonylethyl)ethanamine.

Molecular Properties

Compound Name2-but-3-enoxy-N-(2-methylsulfonylethyl)ethanamine
PubChem CID62598520
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name2-but-3-enoxy-N-(2-methylsulfonylethyl)ethanamine
SMILESC=CCCOCCNCCS(C)(=O)=O
InChIInChI=1S/C9H19NO3S/c1-3-4-7-13-8-5-10-6-9-14(2,11)12/h3,10H,1,4-9H2,2H3
InChIKeySEADZMGGDLWRII-UHFFFAOYSA-N
XLogP0.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-N-(2-methylsulfonylethyl)ethanamine?
The IUPAC name of 2-but-3-enoxy-N-(2-methylsulfonylethyl)ethanamine (CID 62598520) is 2-but-3-enoxy-N-(2-methylsulfonylethyl)ethanamine.
What is the SMILES notation for 2-but-3-enoxy-N-(2-methylsulfonylethyl)ethanamine?
The canonical SMILES for 2-but-3-enoxy-N-(2-methylsulfonylethyl)ethanamine is C=CCCOCCNCCS(C)(=O)=O.
What is the InChIKey of 2-but-3-enoxy-N-(2-methylsulfonylethyl)ethanamine?
The InChIKey is SEADZMGGDLWRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-3-4-7-13-8-5-10-6-9-14(2,11)12/h3,10H,1,4-9H2,2H3.
What are the key properties of 2-but-3-enoxy-N-(2-methylsulfonylethyl)ethanamine?
2-but-3-enoxy-N-(2-methylsulfonylethyl)ethanamine has a molecular weight of 221.32 g/mol, XLogP of 0.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-N-(2-methylsulfonylethyl)ethanamine is sourced from PubChem (CID 62598520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).