(Z)-1-(4-fluorophenyl)-N-methoxy-4-(4-methylphenyl)sulfanylbutan-1-imine

C18H20FNOS — CID 19996199

IUPAC(Z)-1-(4-fluorophenyl)-N-methoxy-4-(4-methylphenyl)sulfanylbutan-1-imine
SMILESCO/N=C(/CCCSc1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H20FNOS/c1-14-5-11-17(12-6-14)22-13-3-4-18(20-21-2)15-7-9-16(19)10-8-15/h5-12H,3-4,13H2,1-2H3/b20-18-
InChIKeyRDEXXYRZDJOYIC-ZZEZOPTASA-N
MW317.43 g/mol
LogP5.06
Rot. Bonds7

About (Z)-1-(4-fluorophenyl)-N-methoxy-4-(4-methylphenyl)sulfanylbutan-1-imine

(Z)-1-(4-fluorophenyl)-N-methoxy-4-(4-methylphenyl)sulfanylbutan-1-imine (PubChem CID 19996199) has the molecular formula C18H20FNOS and a molecular weight of 317.43 g/mol. Its IUPAC name is (Z)-1-(4-fluorophenyl)-N-methoxy-4-(4-methylphenyl)sulfanylbutan-1-imine.

Molecular Properties

Compound Name(Z)-1-(4-fluorophenyl)-N-methoxy-4-(4-methylphenyl)sulfanylbutan-1-imine
PubChem CID19996199
Molecular FormulaC18H20FNOS
Molecular Weight317.43 g/mol
Exact Mass317.12
IUPAC Name(Z)-1-(4-fluorophenyl)-N-methoxy-4-(4-methylphenyl)sulfanylbutan-1-imine
SMILESCO/N=C(/CCCSc1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H20FNOS/c1-14-5-11-17(12-6-14)22-13-3-4-18(20-21-2)15-7-9-16(19)10-8-15/h5-12H,3-4,13H2,1-2H3/b20-18-
InChIKeyRDEXXYRZDJOYIC-ZZEZOPTASA-N
XLogP5.06
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-fluorophenyl)-N-methoxy-4-(4-methylphenyl)sulfanylbutan-1-imine?
The IUPAC name of (Z)-1-(4-fluorophenyl)-N-methoxy-4-(4-methylphenyl)sulfanylbutan-1-imine (CID 19996199) is (Z)-1-(4-fluorophenyl)-N-methoxy-4-(4-methylphenyl)sulfanylbutan-1-imine.
What is the SMILES notation for (Z)-1-(4-fluorophenyl)-N-methoxy-4-(4-methylphenyl)sulfanylbutan-1-imine?
The canonical SMILES for (Z)-1-(4-fluorophenyl)-N-methoxy-4-(4-methylphenyl)sulfanylbutan-1-imine is CO/N=C(/CCCSc1ccc(C)cc1)c1ccc(F)cc1.
What is the InChIKey of (Z)-1-(4-fluorophenyl)-N-methoxy-4-(4-methylphenyl)sulfanylbutan-1-imine?
The InChIKey is RDEXXYRZDJOYIC-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H20FNOS/c1-14-5-11-17(12-6-14)22-13-3-4-18(20-21-2)15-7-9-16(19)10-8-15/h5-12H,3-4,13H2,1-2H3/b20-18-.
What are the key properties of (Z)-1-(4-fluorophenyl)-N-methoxy-4-(4-methylphenyl)sulfanylbutan-1-imine?
(Z)-1-(4-fluorophenyl)-N-methoxy-4-(4-methylphenyl)sulfanylbutan-1-imine has a molecular weight of 317.43 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-fluorophenyl)-N-methoxy-4-(4-methylphenyl)sulfanylbutan-1-imine is sourced from PubChem (CID 19996199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).