N-(2-methoxyethyl)-4-methyl-6-methylsulfonylhex-3-en-1-amine

C11H23NO3S — CID 79607920

IUPACN-(2-methoxyethyl)-4-methyl-6-methylsulfonylhex-3-en-1-amine
SMILESCOCCNCCC=C(C)CCS(C)(=O)=O
InChIInChI=1S/C11H23NO3S/c1-11(6-10-16(3,13)14)5-4-7-12-8-9-15-2/h5,12H,4,6-10H2,1-3H3
InChIKeyJKYSHJHCDTTZAL-UHFFFAOYSA-N
MW249.38 g/mol
LogP0.99
Rot. Bonds9

About N-(2-methoxyethyl)-4-methyl-6-methylsulfonylhex-3-en-1-amine

N-(2-methoxyethyl)-4-methyl-6-methylsulfonylhex-3-en-1-amine (PubChem CID 79607920) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-methyl-6-methylsulfonylhex-3-en-1-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-methyl-6-methylsulfonylhex-3-en-1-amine
PubChem CID79607920
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC NameN-(2-methoxyethyl)-4-methyl-6-methylsulfonylhex-3-en-1-amine
SMILESCOCCNCCC=C(C)CCS(C)(=O)=O
InChIInChI=1S/C11H23NO3S/c1-11(6-10-16(3,13)14)5-4-7-12-8-9-15-2/h5,12H,4,6-10H2,1-3H3
InChIKeyJKYSHJHCDTTZAL-UHFFFAOYSA-N
XLogP0.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 50.99
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 N-(2-methoxyethyl)-4-methyl-6-methylsulfonylhex-3-en-1-amine?
The IUPAC name of N-(2-methoxyethyl)-4-methyl-6-methylsulfonylhex-3-en-1-amine (CID 79607920) is N-(2-methoxyethyl)-4-methyl-6-methylsulfonylhex-3-en-1-amine.
What is the SMILES notation for N-(2-methoxyethyl)-4-methyl-6-methylsulfonylhex-3-en-1-amine?
The canonical SMILES for N-(2-methoxyethyl)-4-methyl-6-methylsulfonylhex-3-en-1-amine is COCCNCCC=C(C)CCS(C)(=O)=O.
What is the InChIKey of N-(2-methoxyethyl)-4-methyl-6-methylsulfonylhex-3-en-1-amine?
The InChIKey is JKYSHJHCDTTZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-11(6-10-16(3,13)14)5-4-7-12-8-9-15-2/h5,12H,4,6-10H2,1-3H3.
What are the key properties of N-(2-methoxyethyl)-4-methyl-6-methylsulfonylhex-3-en-1-amine?
N-(2-methoxyethyl)-4-methyl-6-methylsulfonylhex-3-en-1-amine has a molecular weight of 249.38 g/mol, XLogP of 0.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-methyl-6-methylsulfonylhex-3-en-1-amine is sourced from PubChem (CID 79607920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).