[2-acetyloxyimino-3-(2-methylphenyl)-3-oxopropyl]-dimethylsulfanium

C14H18NO3S+ — CID 151874310

IUPAC[2-acetyloxyimino-3-(2-methylphenyl)-3-oxopropyl]-dimethylsulfanium
SMILESCC(=O)ON=C(C[S+](C)C)C(=O)c1ccccc1C
InChIInChI=1S/C14H18NO3S/c1-10-7-5-6-8-12(10)14(17)13(9-19(3)4)15-18-11(2)16/h5-8H,9H2,1-4H3/q+1
InChIKeySNIXTQWYQPLOKT-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.97
Rot. Bonds5

About [2-acetyloxyimino-3-(2-methylphenyl)-3-oxopropyl]-dimethylsulfanium

[2-acetyloxyimino-3-(2-methylphenyl)-3-oxopropyl]-dimethylsulfanium (PubChem CID 151874310) has the molecular formula C14H18NO3S+ and a molecular weight of 280.37 g/mol. Its IUPAC name is [2-acetyloxyimino-3-(2-methylphenyl)-3-oxopropyl]-dimethylsulfanium.

Molecular Properties

Compound Name[2-acetyloxyimino-3-(2-methylphenyl)-3-oxopropyl]-dimethylsulfanium
PubChem CID151874310
Molecular FormulaC14H18NO3S+
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC Name[2-acetyloxyimino-3-(2-methylphenyl)-3-oxopropyl]-dimethylsulfanium
SMILESCC(=O)ON=C(C[S+](C)C)C(=O)c1ccccc1C
InChIInChI=1S/C14H18NO3S/c1-10-7-5-6-8-12(10)14(17)13(9-19(3)4)15-18-11(2)16/h5-8H,9H2,1-4H3/q+1
InChIKeySNIXTQWYQPLOKT-UHFFFAOYSA-N
XLogP1.97
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-(2-methylphenyl)ethylideneamino] acetate
CID 118122967
ethane;methoxymethane;1-(2-methylphenyl)ethanone
CID 90975384
ethane;1-(2-methylphenyl)ethanone
CID 91374073
nitroso 2-methylbenzoate
CID 175187431
3-methyl-2-methylimino-1-(2-methylphenyl)but-3-en-1-one
CID 155106801
carbanide;1-(2-methylphenyl)ethanone;tris(yttrium)
CID 160605653
[[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
CID 174977486
1-(2-methylphenyl)butane-1,2-dione
CID 69199618
[(E)-[(E)-1-(2-acetylphenyl)-4-(2-methylphenyl)-5-oxododec-3-en-1-yn-6-ylidene]amino] acetate
CID 145261115
[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 123819915
2-methylbenzamide;molecular hydrogen
CID 177161283
[(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate
CID 133221307

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxyimino-3-(2-methylphenyl)-3-oxopropyl]-dimethylsulfanium?
The IUPAC name of [2-acetyloxyimino-3-(2-methylphenyl)-3-oxopropyl]-dimethylsulfanium (CID 151874310) is [2-acetyloxyimino-3-(2-methylphenyl)-3-oxopropyl]-dimethylsulfanium.
What is the SMILES notation for [2-acetyloxyimino-3-(2-methylphenyl)-3-oxopropyl]-dimethylsulfanium?
The canonical SMILES for [2-acetyloxyimino-3-(2-methylphenyl)-3-oxopropyl]-dimethylsulfanium is CC(=O)ON=C(C[S+](C)C)C(=O)c1ccccc1C.
What is the InChIKey of [2-acetyloxyimino-3-(2-methylphenyl)-3-oxopropyl]-dimethylsulfanium?
The InChIKey is SNIXTQWYQPLOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NO3S/c1-10-7-5-6-8-12(10)14(17)13(9-19(3)4)15-18-11(2)16/h5-8H,9H2,1-4H3/q+1.
What are the key properties of [2-acetyloxyimino-3-(2-methylphenyl)-3-oxopropyl]-dimethylsulfanium?
[2-acetyloxyimino-3-(2-methylphenyl)-3-oxopropyl]-dimethylsulfanium has a molecular weight of 280.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxyimino-3-(2-methylphenyl)-3-oxopropyl]-dimethylsulfanium is sourced from PubChem (CID 151874310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).