1-[4-[[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]methoxy]phenyl]-N-methoxymethanimine

C21H25NO3S — CID 90718358

IUPAC1-[4-[[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]methoxy]phenyl]-N-methoxymethanimine
SMILESC/C=C/CSc1cc(C)c(OCOc2ccc(C=NOC)cc2)c(C)c1
InChIInChI=1S/C21H25NO3S/c1-5-6-11-26-20-12-16(2)21(17(3)13-20)25-15-24-19-9-7-18(8-10-19)14-22-23-4/h5-10,12-14H,11,15H2,1-4H3/b6-5+,22-14?
InChIKeyWFHVQSULAZHTTF-SMFUCZSBSA-N
MW371.50 g/mol
LogP5.37
Rot. Bonds9

About 1-[4-[[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]methoxy]phenyl]-N-methoxymethanimine

1-[4-[[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]methoxy]phenyl]-N-methoxymethanimine (PubChem CID 90718358) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-[4-[[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]methoxy]phenyl]-N-methoxymethanimine.

Molecular Properties

Compound Name1-[4-[[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]methoxy]phenyl]-N-methoxymethanimine
PubChem CID90718358
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name1-[4-[[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]methoxy]phenyl]-N-methoxymethanimine
SMILESC/C=C/CSc1cc(C)c(OCOc2ccc(C=NOC)cc2)c(C)c1
InChIInChI=1S/C21H25NO3S/c1-5-6-11-26-20-12-16(2)21(17(3)13-20)25-15-24-19-9-7-18(8-10-19)14-22-23-4/h5-10,12-14H,11,15H2,1-4H3/b6-5+,22-14?
InChIKeyWFHVQSULAZHTTF-SMFUCZSBSA-N
XLogP5.37
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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)-1-[4-[3-[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine
CID 22962704
(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine
CID 91184024
(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
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine
CID 158831631
(Z)-1-[4-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine
CID 91544857
(E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine
CID 23379304
(Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxyphenyl]-N-methoxymethanimine
CID 91469277
(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine
CID 22963315
(E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine
CID 22963027
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine
CID 23379277
(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 1-[4-[[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]methoxy]phenyl]-N-methoxymethanimine?
The IUPAC name of 1-[4-[[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]methoxy]phenyl]-N-methoxymethanimine (CID 90718358) is 1-[4-[[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]methoxy]phenyl]-N-methoxymethanimine.
What is the SMILES notation for 1-[4-[[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]methoxy]phenyl]-N-methoxymethanimine?
The canonical SMILES for 1-[4-[[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]methoxy]phenyl]-N-methoxymethanimine is C/C=C/CSc1cc(C)c(OCOc2ccc(C=NOC)cc2)c(C)c1.
What is the InChIKey of 1-[4-[[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]methoxy]phenyl]-N-methoxymethanimine?
The InChIKey is WFHVQSULAZHTTF-SMFUCZSBSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-5-6-11-26-20-12-16(2)21(17(3)13-20)25-15-24-19-9-7-18(8-10-19)14-22-23-4/h5-10,12-14H,11,15H2,1-4H3/b6-5+,22-14?.
What are the key properties of 1-[4-[[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]methoxy]phenyl]-N-methoxymethanimine?
1-[4-[[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]methoxy]phenyl]-N-methoxymethanimine has a molecular weight of 371.50 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(E)-but-2-enyl]sulfanyl-2,6-dimethylphenoxy]methoxy]phenyl]-N-methoxymethanimine is sourced from PubChem (CID 90718358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).