1-phenyl-3-(2-propan-2-ylsulfanylphenyl)iminobutan-1-one

C19H21NOS — CID 91324539

IUPAC1-phenyl-3-(2-propan-2-ylsulfanylphenyl)iminobutan-1-one
SMILESC/C(CC(=O)c1ccccc1)=N\c1ccccc1SC(C)C
InChIInChI=1S/C19H21NOS/c1-14(2)22-19-12-8-7-11-17(19)20-15(3)13-18(21)16-9-5-4-6-10-16/h4-12,14H,13H2,1-3H3/b20-15+
InChIKeyPDFCTFZPUDZWFI-HMMYKYKNSA-N
MW311.45 g/mol
LogP5.55
Rot. Bonds6

About 1-phenyl-3-(2-propan-2-ylsulfanylphenyl)iminobutan-1-one

1-phenyl-3-(2-propan-2-ylsulfanylphenyl)iminobutan-1-one (PubChem CID 91324539) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-phenyl-3-(2-propan-2-ylsulfanylphenyl)iminobutan-1-one.

Molecular Properties

Compound Name1-phenyl-3-(2-propan-2-ylsulfanylphenyl)iminobutan-1-one
PubChem CID91324539
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name1-phenyl-3-(2-propan-2-ylsulfanylphenyl)iminobutan-1-one
SMILESC/C(CC(=O)c1ccccc1)=N\c1ccccc1SC(C)C
InChIInChI=1S/C19H21NOS/c1-14(2)22-19-12-8-7-11-17(19)20-15(3)13-18(21)16-9-5-4-6-10-16/h4-12,14H,13H2,1-3H3/b20-15+
InChIKeyPDFCTFZPUDZWFI-HMMYKYKNSA-N
XLogP5.55
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.45
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(2-propan-2-ylsulfanylphenyl)iminobutan-1-one?
The IUPAC name of 1-phenyl-3-(2-propan-2-ylsulfanylphenyl)iminobutan-1-one (CID 91324539) is 1-phenyl-3-(2-propan-2-ylsulfanylphenyl)iminobutan-1-one.
What is the SMILES notation for 1-phenyl-3-(2-propan-2-ylsulfanylphenyl)iminobutan-1-one?
The canonical SMILES for 1-phenyl-3-(2-propan-2-ylsulfanylphenyl)iminobutan-1-one is C/C(CC(=O)c1ccccc1)=N\c1ccccc1SC(C)C.
What is the InChIKey of 1-phenyl-3-(2-propan-2-ylsulfanylphenyl)iminobutan-1-one?
The InChIKey is PDFCTFZPUDZWFI-HMMYKYKNSA-N. The full InChI is InChI=1S/C19H21NOS/c1-14(2)22-19-12-8-7-11-17(19)20-15(3)13-18(21)16-9-5-4-6-10-16/h4-12,14H,13H2,1-3H3/b20-15+.
What are the key properties of 1-phenyl-3-(2-propan-2-ylsulfanylphenyl)iminobutan-1-one?
1-phenyl-3-(2-propan-2-ylsulfanylphenyl)iminobutan-1-one has a molecular weight of 311.45 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(2-propan-2-ylsulfanylphenyl)iminobutan-1-one is sourced from PubChem (CID 91324539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).