N-hydroxy-8-methylsulfanyloctan-1-imine oxide

C9H19NO2S — CID 123131560

IUPACN-hydroxy-8-methylsulfanyloctan-1-imine oxide
SMILESCSCCCCCCC/C=[N+](\[O-])O
InChIInChI=1S/C9H19NO2S/c1-13-9-7-5-3-2-4-6-8-10(11)12/h8H,2-7,9H2,1H3,(H,11,12)
InChIKeyLXZOOYJPYFVQFL-UHFFFAOYSA-N
MW205.32 g/mol
LogP2.66
Rot. Bonds8

About N-hydroxy-8-methylsulfanyloctan-1-imine oxide

N-hydroxy-8-methylsulfanyloctan-1-imine oxide (PubChem CID 123131560) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is N-hydroxy-8-methylsulfanyloctan-1-imine oxide.

Molecular Properties

Compound NameN-hydroxy-8-methylsulfanyloctan-1-imine oxide
PubChem CID123131560
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC NameN-hydroxy-8-methylsulfanyloctan-1-imine oxide
SMILESCSCCCCCCC/C=[N+](\[O-])O
InChIInChI=1S/C9H19NO2S/c1-13-9-7-5-3-2-4-6-8-10(11)12/h8H,2-7,9H2,1H3,(H,11,12)
InChIKeyLXZOOYJPYFVQFL-UHFFFAOYSA-N
XLogP2.66
TPSA46.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
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': 'oxime_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 N-hydroxy-8-methylsulfanyloctan-1-imine oxide?
The IUPAC name of N-hydroxy-8-methylsulfanyloctan-1-imine oxide (CID 123131560) is N-hydroxy-8-methylsulfanyloctan-1-imine oxide.
What is the SMILES notation for N-hydroxy-8-methylsulfanyloctan-1-imine oxide?
The canonical SMILES for N-hydroxy-8-methylsulfanyloctan-1-imine oxide is CSCCCCCCC/C=[N+](\[O-])O.
What is the InChIKey of N-hydroxy-8-methylsulfanyloctan-1-imine oxide?
The InChIKey is LXZOOYJPYFVQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-13-9-7-5-3-2-4-6-8-10(11)12/h8H,2-7,9H2,1H3,(H,11,12).
What are the key properties of N-hydroxy-8-methylsulfanyloctan-1-imine oxide?
N-hydroxy-8-methylsulfanyloctan-1-imine oxide has a molecular weight of 205.32 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-8-methylsulfanyloctan-1-imine oxide is sourced from PubChem (CID 123131560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).