(NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide

C16H23NO2S — CID 177384811

IUPAC(NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/CCCCC(=O)c1ccccc1
InChIInChI=1S/C16H23NO2S/c1-16(2,3)20(19)17-13-9-5-8-12-15(18)14-10-6-4-7-11-14/h4,6-7,10-11,13H,5,8-9,12H2,1-3H3/b17-13+
InChIKeyDKQGFJNMZPIHSZ-GHRIWEEISA-N
MW293.43 g/mol
LogP3.96
Rot. Bonds7

About (NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide

(NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide (PubChem CID 177384811) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is (NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide
PubChem CID177384811
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name(NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/CCCCC(=O)c1ccccc1
InChIInChI=1S/C16H23NO2S/c1-16(2,3)20(19)17-13-9-5-8-12-15(18)14-10-6-4-7-11-14/h4,6-7,10-11,13H,5,8-9,12H2,1-3H3/b17-13+
InChIKeyDKQGFJNMZPIHSZ-GHRIWEEISA-N
XLogP3.96
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(NE,R)-2-methyl-N-[6-(4-methylphenyl)-6-oxohexylidene]propane-2-sulfinamide
CID 135072030
(NE,R)-N-[6-(4-bromophenyl)-6-oxohexylidene]-2-methylpropane-2-sulfinamide
CID 135072596
benzyl (4E)-4-tert-butylsulfinyliminobutanoate
CID 156777650
1,15-diphenylpentadecane-1,15-dione
CID 159981687
(NE,S)-N-decylidene-2-methylpropane-2-sulfinamide
CID 57331784
1-phenylheptane-1,6-dione
CID 11333176
(S)-N-(6-chlorohexylidene)-2-methylpropane-2-sulfinamide
CID 124645955
(E)-1,7-diphenylhept-6-en-1-one
CID 5369755
1-phenylheptadecan-1-one
CID 577626
1-phenyloctadecane-1,17-dione
CID 70545901
(NE,R)-N-(4-chlorobutylidene)-2-methylpropane-2-sulfinamide
CID 57333504
1-phenyldodecane-1,11-dione
CID 13147766

Frequently Asked Questions

What is the IUPAC name of (NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide?
The IUPAC name of (NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide (CID 177384811) is (NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide.
What is the SMILES notation for (NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide?
The canonical SMILES for (NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide is CC(C)(C)S(=O)/N=C/CCCCC(=O)c1ccccc1.
What is the InChIKey of (NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide?
The InChIKey is DKQGFJNMZPIHSZ-GHRIWEEISA-N. The full InChI is InChI=1S/C16H23NO2S/c1-16(2,3)20(19)17-13-9-5-8-12-15(18)14-10-6-4-7-11-14/h4,6-7,10-11,13H,5,8-9,12H2,1-3H3/b17-13+.
What are the key properties of (NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide?
(NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide has a molecular weight of 293.43 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide is sourced from PubChem (CID 177384811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).