N-hydroxy-7-methylsulfanylheptan-1-imine oxide

C8H17NO2S — CID 123131559

IUPACN-hydroxy-7-methylsulfanylheptan-1-imine oxide
SMILESCSCCCCCC/C=[N+](\[O-])O
InChIInChI=1S/C8H17NO2S/c1-12-8-6-4-2-3-5-7-9(10)11/h7H,2-6,8H2,1H3,(H,10,11)
InChIKeyKNGCMXYOIZUVFL-UHFFFAOYSA-N
MW191.30 g/mol
LogP2.27
Rot. Bonds7

About N-hydroxy-7-methylsulfanylheptan-1-imine oxide

N-hydroxy-7-methylsulfanylheptan-1-imine oxide (PubChem CID 123131559) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is N-hydroxy-7-methylsulfanylheptan-1-imine oxide.

Molecular Properties

Compound NameN-hydroxy-7-methylsulfanylheptan-1-imine oxide
PubChem CID123131559
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC NameN-hydroxy-7-methylsulfanylheptan-1-imine oxide
SMILESCSCCCCCC/C=[N+](\[O-])O
InChIInChI=1S/C8H17NO2S/c1-12-8-6-4-2-3-5-7-9(10)11/h7H,2-6,8H2,1H3,(H,10,11)
InChIKeyKNGCMXYOIZUVFL-UHFFFAOYSA-N
XLogP2.27
TPSA46.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 52.27
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-7-methylsulfanylheptan-1-imine oxide?
The IUPAC name of N-hydroxy-7-methylsulfanylheptan-1-imine oxide (CID 123131559) is N-hydroxy-7-methylsulfanylheptan-1-imine oxide.
What is the SMILES notation for N-hydroxy-7-methylsulfanylheptan-1-imine oxide?
The canonical SMILES for N-hydroxy-7-methylsulfanylheptan-1-imine oxide is CSCCCCCC/C=[N+](\[O-])O.
What is the InChIKey of N-hydroxy-7-methylsulfanylheptan-1-imine oxide?
The InChIKey is KNGCMXYOIZUVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-12-8-6-4-2-3-5-7-9(10)11/h7H,2-6,8H2,1H3,(H,10,11).
What are the key properties of N-hydroxy-7-methylsulfanylheptan-1-imine oxide?
N-hydroxy-7-methylsulfanylheptan-1-imine oxide has a molecular weight of 191.30 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-7-methylsulfanylheptan-1-imine oxide is sourced from PubChem (CID 123131559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).