(E)-2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethylsulfonyl]-N-methoxyethanimine

C17H25NO5S — CID 23379484

IUPAC(E)-2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethylsulfonyl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCCS(=O)(=O)C/C=N/OC)c(C)c1
InChIInChI=1S/C17H25NO5S/c1-5-6-8-22-16-12-14(2)17(15(3)13-16)23-9-11-24(19,20)10-7-18-21-4/h5-7,12-13H,8-11H2,1-4H3/b6-5+,18-7+
InChIKeyMHKWUMMJXKJQKR-YIMHWZMDSA-N
MW355.46 g/mol
LogP2.68
Rot. Bonds10

About (E)-2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethylsulfonyl]-N-methoxyethanimine

(E)-2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethylsulfonyl]-N-methoxyethanimine (PubChem CID 23379484) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is (E)-2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethylsulfonyl]-N-methoxyethanimine.

Molecular Properties

Compound Name(E)-2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethylsulfonyl]-N-methoxyethanimine
PubChem CID23379484
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name(E)-2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethylsulfonyl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCCS(=O)(=O)C/C=N/OC)c(C)c1
InChIInChI=1S/C17H25NO5S/c1-5-6-8-22-16-12-14(2)17(15(3)13-16)23-9-11-24(19,20)10-7-18-21-4/h5-7,12-13H,8-11H2,1-4H3/b6-5+,18-7+
InChIKeyMHKWUMMJXKJQKR-YIMHWZMDSA-N
XLogP2.68
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-methoxypropan-1-imine
CID 59877744
3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine
CID 161425468
(E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine
CID 23379407
2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine
CID 160958113
N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-N-ethyl-2-(2-methoxyiminoethoxy)ethanamine
CID 158394086
4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-(2-methoxyiminoethyl)butan-1-amine
CID 158008725
(E)-2-[[4-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octyl]phenyl]methoxy]-N-methoxyethanimine
CID 23379545
(Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine
CID 59905196
2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine
CID 160879801
(Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine
CID 90713845
2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfonyl]-N-methoxy-1-phenylethanimine
CID 161425469
(E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine
CID 22962408

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethylsulfonyl]-N-methoxyethanimine?
The IUPAC name of (E)-2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethylsulfonyl]-N-methoxyethanimine (CID 23379484) is (E)-2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethylsulfonyl]-N-methoxyethanimine.
What is the SMILES notation for (E)-2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethylsulfonyl]-N-methoxyethanimine?
The canonical SMILES for (E)-2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethylsulfonyl]-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCCS(=O)(=O)C/C=N/OC)c(C)c1.
What is the InChIKey of (E)-2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethylsulfonyl]-N-methoxyethanimine?
The InChIKey is MHKWUMMJXKJQKR-YIMHWZMDSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-5-6-8-22-16-12-14(2)17(15(3)13-16)23-9-11-24(19,20)10-7-18-21-4/h5-7,12-13H,8-11H2,1-4H3/b6-5+,18-7+.
What are the key properties of (E)-2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethylsulfonyl]-N-methoxyethanimine?
(E)-2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethylsulfonyl]-N-methoxyethanimine has a molecular weight of 355.46 g/mol, XLogP of 2.68, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethylsulfonyl]-N-methoxyethanimine is sourced from PubChem (CID 23379484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).