(E)-4-(2-methyl-1,3-dioxolan-2-yl)-1-phenyl-N-phenylsulfanylbutan-2-imine

C20H23NO2S — CID 134997722

IUPAC(E)-4-(2-methyl-1,3-dioxolan-2-yl)-1-phenyl-N-phenylsulfanylbutan-2-imine
SMILESCC1(CC/C(Cc2ccccc2)=N\Sc2ccccc2)OCCO1
InChIInChI=1S/C20H23NO2S/c1-20(22-14-15-23-20)13-12-18(16-17-8-4-2-5-9-17)21-24-19-10-6-3-7-11-19/h2-11H,12-16H2,1H3/b21-18+
InChIKeyBLYLFLYMBUDJCD-DYTRJAOYSA-N
MW341.48 g/mol
LogP4.92
Rot. Bonds7

About (E)-4-(2-methyl-1,3-dioxolan-2-yl)-1-phenyl-N-phenylsulfanylbutan-2-imine

(E)-4-(2-methyl-1,3-dioxolan-2-yl)-1-phenyl-N-phenylsulfanylbutan-2-imine (PubChem CID 134997722) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is (E)-4-(2-methyl-1,3-dioxolan-2-yl)-1-phenyl-N-phenylsulfanylbutan-2-imine.

Molecular Properties

Compound Name(E)-4-(2-methyl-1,3-dioxolan-2-yl)-1-phenyl-N-phenylsulfanylbutan-2-imine
PubChem CID134997722
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name(E)-4-(2-methyl-1,3-dioxolan-2-yl)-1-phenyl-N-phenylsulfanylbutan-2-imine
SMILESCC1(CC/C(Cc2ccccc2)=N\Sc2ccccc2)OCCO1
InChIInChI=1S/C20H23NO2S/c1-20(22-14-15-23-20)13-12-18(16-17-8-4-2-5-9-17)21-24-19-10-6-3-7-11-19/h2-11H,12-16H2,1H3/b21-18+
InChIKeyBLYLFLYMBUDJCD-DYTRJAOYSA-N
XLogP4.92
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-4-(2-methyl-1,3-dioxolan-2-yl)-1-phenyl-N-phenylsulfanylbutan-2-imine 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 (E)-4-(2-methyl-1,3-dioxolan-2-yl)-1-phenyl-N-phenylsulfanylbutan-2-imine?
The IUPAC name of (E)-4-(2-methyl-1,3-dioxolan-2-yl)-1-phenyl-N-phenylsulfanylbutan-2-imine (CID 134997722) is (E)-4-(2-methyl-1,3-dioxolan-2-yl)-1-phenyl-N-phenylsulfanylbutan-2-imine.
What is the SMILES notation for (E)-4-(2-methyl-1,3-dioxolan-2-yl)-1-phenyl-N-phenylsulfanylbutan-2-imine?
The canonical SMILES for (E)-4-(2-methyl-1,3-dioxolan-2-yl)-1-phenyl-N-phenylsulfanylbutan-2-imine is CC1(CC/C(Cc2ccccc2)=N\Sc2ccccc2)OCCO1.
What is the InChIKey of (E)-4-(2-methyl-1,3-dioxolan-2-yl)-1-phenyl-N-phenylsulfanylbutan-2-imine?
The InChIKey is BLYLFLYMBUDJCD-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-20(22-14-15-23-20)13-12-18(16-17-8-4-2-5-9-17)21-24-19-10-6-3-7-11-19/h2-11H,12-16H2,1H3/b21-18+.
What are the key properties of (E)-4-(2-methyl-1,3-dioxolan-2-yl)-1-phenyl-N-phenylsulfanylbutan-2-imine?
(E)-4-(2-methyl-1,3-dioxolan-2-yl)-1-phenyl-N-phenylsulfanylbutan-2-imine has a molecular weight of 341.48 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-methyl-1,3-dioxolan-2-yl)-1-phenyl-N-phenylsulfanylbutan-2-imine is sourced from PubChem (CID 134997722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).