(Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine

C17H25NO5S — CID 90713845

IUPAC(Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine
SMILESC/C=C/COc1cc(C)c(OCS(=O)(=O)C/C(C)=N\OC)c(C)c1
InChIInChI=1S/C17H25NO5S/c1-6-7-8-22-16-9-13(2)17(14(3)10-16)23-12-24(19,20)11-15(4)18-21-5/h6-7,9-10H,8,11-12H2,1-5H3/b7-6+,18-15-
InChIKeyLFAYORLWLMOWRE-BOZSEJOSSA-N
MW355.46 g/mol
LogP3.03
Rot. Bonds9

About (Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine

(Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine (PubChem CID 90713845) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is (Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine.

Molecular Properties

Compound Name(Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine
PubChem CID90713845
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name(Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine
SMILESC/C=C/COc1cc(C)c(OCS(=O)(=O)C/C(C)=N\OC)c(C)c1
InChIInChI=1S/C17H25NO5S/c1-6-7-8-22-16-9-13(2)17(14(3)10-16)23-12-24(19,20)11-15(4)18-21-5/h6-7,9-10H,8,11-12H2,1-5H3/b7-6+,18-15-
InChIKeyLFAYORLWLMOWRE-BOZSEJOSSA-N
XLogP3.03
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.03
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'}

Analyze (Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine with MolForge

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Related Compounds

(E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine
CID 23379407
(E)-4-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]-N-methoxybutan-2-imine
CID 23379616
6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminopropyl)hexan-1-amine
CID 90730400
(2E)-N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-2-methoxyimino-N-methylpropan-1-amine
CID 22963155
2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfonyl]-N-methoxy-1-phenylethanimine
CID 161425469
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-3,5-dimethylphenyl]-N-methoxyethanimine
CID 22962827
N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-N-ethyl-2-methoxyiminopropan-1-amine
CID 90782013
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methoxymethyl]phenoxy]-N-methoxypropan-2-imine
CID 160879793
N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine
CID 23379547
2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl 2-(2-methoxyiminopropoxy)ethanesulfinate
CID 158394085
1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxyethanimine
CID 159257232
(E)-2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethylsulfonyl]-N-methoxyethanimine
CID 23379484

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine?
The IUPAC name of (Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine (CID 90713845) is (Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine.
What is the SMILES notation for (Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine?
The canonical SMILES for (Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine is C/C=C/COc1cc(C)c(OCS(=O)(=O)C/C(C)=N\OC)c(C)c1.
What is the InChIKey of (Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine?
The InChIKey is LFAYORLWLMOWRE-BOZSEJOSSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-6-7-8-22-16-9-13(2)17(14(3)10-16)23-12-24(19,20)11-15(4)18-21-5/h6-7,9-10H,8,11-12H2,1-5H3/b7-6+,18-15-.
What are the key properties of (Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine?
(Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine has a molecular weight of 355.46 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine is sourced from PubChem (CID 90713845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).