About N-butyl-1-[2-[(E)-2-methylbut-2-enyl]sulfanylphenyl]methanimine;(1E)-1-chlorobuta-1,3-diene;methoxymethane
N-butyl-1-[2-[(E)-2-methylbut-2-enyl]sulfanylphenyl]methanimine;(1E)-1-chlorobuta-1,3-diene;methoxymethane (PubChem CID 142044120) has the molecular formula C22H34ClNOS
and a molecular weight of 396.04 g/mol. Its IUPAC name is N-butyl-1-[2-[(E)-2-methylbut-2-enyl]sulfanylphenyl]methanimine;(1E)-1-chlorobuta-1,3-diene;methoxymethane.
Molecular Properties
| Compound Name | N-butyl-1-[2-[(E)-2-methylbut-2-enyl]sulfanylphenyl]methanimine;(1E)-1-chlorobuta-1,3-diene;methoxymethane |
|---|
| PubChem CID | 142044120 |
|---|
| Molecular Formula | C22H34ClNOS |
|---|
| Molecular Weight | 396.04 g/mol |
|---|
| Exact Mass | 395.20 |
|---|
| IUPAC Name | N-butyl-1-[2-[(E)-2-methylbut-2-enyl]sulfanylphenyl]methanimine;(1E)-1-chlorobuta-1,3-diene;methoxymethane |
|---|
| SMILES | C/C=C(\C)CSc1ccccc1/C=N/CCCC.C=C/C=C/Cl.COC |
|---|
| InChI | InChI=1S/C16H23NS.C4H5Cl.C2H6O/c1-4-6-11-17-12-15-9-7-8-10-16(15)18-13-14(3)5-2;1-2-3-4-5;1-3-2/h5,7-10,12H,4,6,11,13H2,1-3H3;2-4H,1H2;1-2H3/b14-5+,17-12+;4-3+; |
|---|
| InChIKey | SJQBXQJZHXIDBQ-WDYUPMEZSA-N |
|---|
| XLogP | 7.15 |
|---|
| TPSA | 21.59 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 26 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 396.04 |
| LogP ≤ 5 | 7.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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': 'polyene', 'substructure': 'N/A'} |
|---|
Analyze N-butyl-1-[2-[(E)-2-methylbut-2-enyl]sulfanylphenyl]methanimine;(1E)-1-chlorobuta-1,3-diene;methoxymethane with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-butyl-1-[2-[(E)-2-methylbut-2-enyl]sulfanylphenyl]methanimine;(1E)-1-chlorobuta-1,3-diene;methoxymethane?
The IUPAC name of N-butyl-1-[2-[(E)-2-methylbut-2-enyl]sulfanylphenyl]methanimine;(1E)-1-chlorobuta-1,3-diene;methoxymethane (CID 142044120) is N-butyl-1-[2-[(E)-2-methylbut-2-enyl]sulfanylphenyl]methanimine;(1E)-1-chlorobuta-1,3-diene;methoxymethane.
What is the SMILES notation for N-butyl-1-[2-[(E)-2-methylbut-2-enyl]sulfanylphenyl]methanimine;(1E)-1-chlorobuta-1,3-diene;methoxymethane?
The canonical SMILES for N-butyl-1-[2-[(E)-2-methylbut-2-enyl]sulfanylphenyl]methanimine;(1E)-1-chlorobuta-1,3-diene;methoxymethane is C/C=C(\C)CSc1ccccc1/C=N/CCCC.C=C/C=C/Cl.COC.
What is the InChIKey of N-butyl-1-[2-[(E)-2-methylbut-2-enyl]sulfanylphenyl]methanimine;(1E)-1-chlorobuta-1,3-diene;methoxymethane?
The InChIKey is SJQBXQJZHXIDBQ-WDYUPMEZSA-N. The full InChI is InChI=1S/C16H23NS.C4H5Cl.C2H6O/c1-4-6-11-17-12-15-9-7-8-10-16(15)18-13-14(3)5-2;1-2-3-4-5;1-3-2/h5,7-10,12H,4,6,11,13H2,1-3H3;2-4H,1H2;1-2H3/b14-5+,17-12+;4-3+;.
What are the key properties of N-butyl-1-[2-[(E)-2-methylbut-2-enyl]sulfanylphenyl]methanimine;(1E)-1-chlorobuta-1,3-diene;methoxymethane?
N-butyl-1-[2-[(E)-2-methylbut-2-enyl]sulfanylphenyl]methanimine;(1E)-1-chlorobuta-1,3-diene;methoxymethane has a molecular weight of 396.04 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[2-[(E)-2-methylbut-2-enyl]sulfanylphenyl]methanimine;(1E)-1-chlorobuta-1,3-diene;methoxymethane is sourced from PubChem (CID 142044120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).