1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine

C25H35NO3S — CID 158831631

IUPAC1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(OCS(CC)(CC)c2ccc(C=NOC)cc2)c(C)c1
InChIInChI=1S/C25H35NO3S/c1-7-10-15-28-23-16-20(4)25(21(5)17-23)29-19-30(8-2,9-3)24-13-11-22(12-14-24)18-26-27-6/h7,10-14,16-18H,8-9,15,19H2,1-6H3/b10-7+,26-18?
InChIKeyDQABSPHCYVJGQC-YVRPXXNOSA-N
MW429.63 g/mol
LogP6.48
Rot. Bonds11

About 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine

1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine (PubChem CID 158831631) has the molecular formula C25H35NO3S and a molecular weight of 429.63 g/mol. Its IUPAC name is 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine.

Molecular Properties

Compound Name1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine
PubChem CID158831631
Molecular FormulaC25H35NO3S
Molecular Weight429.63 g/mol
Exact Mass429.23
IUPAC Name1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(OCS(CC)(CC)c2ccc(C=NOC)cc2)c(C)c1
InChIInChI=1S/C25H35NO3S/c1-7-10-15-28-23-16-20(4)25(21(5)17-23)29-19-30(8-2,9-3)24-13-11-22(12-14-24)18-26-27-6/h7,10-14,16-18H,8-9,15,19H2,1-6H3/b10-7+,26-18?
InChIKeyDQABSPHCYVJGQC-YVRPXXNOSA-N
XLogP6.48
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine with MolForge

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Related Compounds

(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine
CID 91184024
(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine
CID 22963315
(E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine
CID 23379304
(Z)-1-[4-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine
CID 91544857
(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane
CID 90960837
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanylmethyl]phenyl]-N-methoxymethanimine
CID 91560295
(E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine
CID 22962408
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine
CID 23379277
(E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine
CID 22963027
(Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxyphenyl]-N-methoxymethanimine
CID 91469277
(E)-1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxymethanimine
CID 22962617
(E)-3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-methoxypropan-1-imine
CID 59877744

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine?
The IUPAC name of 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine (CID 158831631) is 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine.
What is the SMILES notation for 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine?
The canonical SMILES for 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine is C/C=C/COc1cc(C)c(OCS(CC)(CC)c2ccc(C=NOC)cc2)c(C)c1.
What is the InChIKey of 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine?
The InChIKey is DQABSPHCYVJGQC-YVRPXXNOSA-N. The full InChI is InChI=1S/C25H35NO3S/c1-7-10-15-28-23-16-20(4)25(21(5)17-23)29-19-30(8-2,9-3)24-13-11-22(12-14-24)18-26-27-6/h7,10-14,16-18H,8-9,15,19H2,1-6H3/b10-7+,26-18?.
What are the key properties of 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine?
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine has a molecular weight of 429.63 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine is sourced from PubChem (CID 158831631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).