(E)-5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanyl-N-methoxypentan-1-imine

C18H27NO2S — CID 23379630

IUPAC(E)-5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanyl-N-methoxypentan-1-imine
SMILESC/C=C/COc1cc(C)c(SCCCC/C=N/OC)c(C)c1
InChIInChI=1S/C18H27NO2S/c1-5-6-11-21-17-13-15(2)18(16(3)14-17)22-12-9-7-8-10-19-20-4/h5-6,10,13-14H,7-9,11-12H2,1-4H3/b6-5+,19-10+
InChIKeyIIFWVFODIDPKPS-NHDAZHRASA-N
MW321.49 g/mol
LogP5.15
Rot. Bonds10

About (E)-5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanyl-N-methoxypentan-1-imine

(E)-5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanyl-N-methoxypentan-1-imine (PubChem CID 23379630) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is (E)-5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanyl-N-methoxypentan-1-imine.

Molecular Properties

Compound Name(E)-5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanyl-N-methoxypentan-1-imine
PubChem CID23379630
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name(E)-5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanyl-N-methoxypentan-1-imine
SMILESC/C=C/COc1cc(C)c(SCCCC/C=N/OC)c(C)c1
InChIInChI=1S/C18H27NO2S/c1-5-6-11-21-17-13-15(2)18(16(3)14-17)22-12-9-7-8-10-19-20-4/h5-6,10,13-14H,7-9,11-12H2,1-4H3/b6-5+,19-10+
InChIKeyIIFWVFODIDPKPS-NHDAZHRASA-N
XLogP5.15
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-methoxypropan-1-imine
CID 59877744
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanylmethyl]phenyl]-N-methoxymethanimine
CID 91560295
3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine
CID 161425468
4-[(E)-but-2-enoxy]-N-[[(2E)-2-methoxyiminoethoxy]methyl]-2,6-dimethylaniline
CID 22963199
(E)-3-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxypropan-1-imine
CID 22963143
(E)-2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethylsulfonyl]-N-methoxyethanimine
CID 23379484
(Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine
CID 59905196
4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-(2-methoxyiminoethyl)butan-1-amine
CID 158008725
2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine
CID 160879801
2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine
CID 160958113
(E)-2-[[4-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octyl]phenyl]methoxy]-N-methoxyethanimine
CID 23379545
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine
CID 23379277

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanyl-N-methoxypentan-1-imine?
The IUPAC name of (E)-5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanyl-N-methoxypentan-1-imine (CID 23379630) is (E)-5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanyl-N-methoxypentan-1-imine.
What is the SMILES notation for (E)-5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanyl-N-methoxypentan-1-imine?
The canonical SMILES for (E)-5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanyl-N-methoxypentan-1-imine is C/C=C/COc1cc(C)c(SCCCC/C=N/OC)c(C)c1.
What is the InChIKey of (E)-5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanyl-N-methoxypentan-1-imine?
The InChIKey is IIFWVFODIDPKPS-NHDAZHRASA-N. The full InChI is InChI=1S/C18H27NO2S/c1-5-6-11-21-17-13-15(2)18(16(3)14-17)22-12-9-7-8-10-19-20-4/h5-6,10,13-14H,7-9,11-12H2,1-4H3/b6-5+,19-10+.
What are the key properties of (E)-5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanyl-N-methoxypentan-1-imine?
(E)-5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanyl-N-methoxypentan-1-imine has a molecular weight of 321.49 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanyl-N-methoxypentan-1-imine is sourced from PubChem (CID 23379630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).