(4Z)-4-methoxyimino-1-phenylsulfanylhexane-2,5-dione

C13H15NO3S — CID 90854139

IUPAC(4Z)-4-methoxyimino-1-phenylsulfanylhexane-2,5-dione
SMILESCO/N=C(/CC(=O)CSc1ccccc1)C(C)=O
InChIInChI=1S/C13H15NO3S/c1-10(15)13(14-17-2)8-11(16)9-18-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3/b14-13-
InChIKeyPLGZEDMJUHZUGC-YPKPFQOOSA-N
MW265.33 g/mol
LogP2.33
Rot. Bonds7

About (4Z)-4-methoxyimino-1-phenylsulfanylhexane-2,5-dione

(4Z)-4-methoxyimino-1-phenylsulfanylhexane-2,5-dione (PubChem CID 90854139) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is (4Z)-4-methoxyimino-1-phenylsulfanylhexane-2,5-dione.

Molecular Properties

Compound Name(4Z)-4-methoxyimino-1-phenylsulfanylhexane-2,5-dione
PubChem CID90854139
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name(4Z)-4-methoxyimino-1-phenylsulfanylhexane-2,5-dione
SMILESCO/N=C(/CC(=O)CSc1ccccc1)C(C)=O
InChIInChI=1S/C13H15NO3S/c1-10(15)13(14-17-2)8-11(16)9-18-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3/b14-13-
InChIKeyPLGZEDMJUHZUGC-YPKPFQOOSA-N
XLogP2.33
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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 (4Z)-4-methoxyimino-1-phenylsulfanylhexane-2,5-dione?
The IUPAC name of (4Z)-4-methoxyimino-1-phenylsulfanylhexane-2,5-dione (CID 90854139) is (4Z)-4-methoxyimino-1-phenylsulfanylhexane-2,5-dione.
What is the SMILES notation for (4Z)-4-methoxyimino-1-phenylsulfanylhexane-2,5-dione?
The canonical SMILES for (4Z)-4-methoxyimino-1-phenylsulfanylhexane-2,5-dione is CO/N=C(/CC(=O)CSc1ccccc1)C(C)=O.
What is the InChIKey of (4Z)-4-methoxyimino-1-phenylsulfanylhexane-2,5-dione?
The InChIKey is PLGZEDMJUHZUGC-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-10(15)13(14-17-2)8-11(16)9-18-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3/b14-13-.
What are the key properties of (4Z)-4-methoxyimino-1-phenylsulfanylhexane-2,5-dione?
(4Z)-4-methoxyimino-1-phenylsulfanylhexane-2,5-dione has a molecular weight of 265.33 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-methoxyimino-1-phenylsulfanylhexane-2,5-dione is sourced from PubChem (CID 90854139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).