(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine

C25H35NO4S — CID 22963315

IUPAC(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(OCS(=O)(CC)(CC)c2ccc(/C=N/OC)cc2)c(C)c1
InChIInChI=1S/C25H35NO4S/c1-7-10-15-29-23-16-20(4)25(21(5)17-23)30-19-31(27,8-2,9-3)24-13-11-22(12-14-24)18-26-28-6/h7,10-14,16-18H,8-9,15,19H2,1-6H3/b10-7+,26-18+
InChIKeyGTSQUFUKTPHDSO-HCXSSNAFSA-N
MW445.63 g/mol
LogP5.49
Rot. Bonds11

About (E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine

(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine (PubChem CID 22963315) has the molecular formula C25H35NO4S and a molecular weight of 445.63 g/mol. Its IUPAC name is (E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine
PubChem CID22963315
Molecular FormulaC25H35NO4S
Molecular Weight445.63 g/mol
Exact Mass445.23
IUPAC Name(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine
SMILESC/C=C/COc1cc(C)c(OCS(=O)(CC)(CC)c2ccc(/C=N/OC)cc2)c(C)c1
InChIInChI=1S/C25H35NO4S/c1-7-10-15-29-23-16-20(4)25(21(5)17-23)30-19-31(27,8-2,9-3)24-13-11-22(12-14-24)18-26-28-6/h7,10-14,16-18H,8-9,15,19H2,1-6H3/b10-7+,26-18+
InChIKeyGTSQUFUKTPHDSO-HCXSSNAFSA-N
XLogP5.49
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Launch Full Analysis

Related Compounds

(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine
CID 91184024
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
(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
(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane
CID 90960837
(E)-1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxymethanimine
CID 22962617
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
(Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-N-methoxymethanimine;ethane
CID 90985926

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine?
The IUPAC name of (E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine (CID 22963315) is (E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine is C/C=C/COc1cc(C)c(OCS(=O)(CC)(CC)c2ccc(/C=N/OC)cc2)c(C)c1.
What is the InChIKey of (E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine?
The InChIKey is GTSQUFUKTPHDSO-HCXSSNAFSA-N. The full InChI is InChI=1S/C25H35NO4S/c1-7-10-15-29-23-16-20(4)25(21(5)17-23)30-19-31(27,8-2,9-3)24-13-11-22(12-14-24)18-26-28-6/h7,10-14,16-18H,8-9,15,19H2,1-6H3/b10-7+,26-18+.
What are the key properties of (E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine?
(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine has a molecular weight of 445.63 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine is sourced from PubChem (CID 22963315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).