N-hydroxy-4-methylsulfanylbutan-1-imine oxide

C5H11NO2S — CID 123131522

IUPACN-hydroxy-4-methylsulfanylbutan-1-imine oxide
SMILESCSCCC/C=[N+](\[O-])O
InChIInChI=1S/C5H11NO2S/c1-9-5-3-2-4-6(7)8/h4H,2-3,5H2,1H3,(H,7,8)
InChIKeyKZCTZQMFYMYSGR-UHFFFAOYSA-N
MW149.22 g/mol
LogP1.10
Rot. Bonds4

About N-hydroxy-4-methylsulfanylbutan-1-imine oxide

N-hydroxy-4-methylsulfanylbutan-1-imine oxide (PubChem CID 123131522) has the molecular formula C5H11NO2S and a molecular weight of 149.22 g/mol. Its IUPAC name is N-hydroxy-4-methylsulfanylbutan-1-imine oxide.

Molecular Properties

Compound NameN-hydroxy-4-methylsulfanylbutan-1-imine oxide
PubChem CID123131522
Molecular FormulaC5H11NO2S
Molecular Weight149.22 g/mol
Exact Mass149.05
IUPAC NameN-hydroxy-4-methylsulfanylbutan-1-imine oxide
SMILESCSCCC/C=[N+](\[O-])O
InChIInChI=1S/C5H11NO2S/c1-9-5-3-2-4-6(7)8/h4H,2-3,5H2,1H3,(H,7,8)
InChIKeyKZCTZQMFYMYSGR-UHFFFAOYSA-N
XLogP1.10
TPSA46.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 51.10
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-4-methylsulfanylbutan-1-imine oxide?
The IUPAC name of N-hydroxy-4-methylsulfanylbutan-1-imine oxide (CID 123131522) is N-hydroxy-4-methylsulfanylbutan-1-imine oxide.
What is the SMILES notation for N-hydroxy-4-methylsulfanylbutan-1-imine oxide?
The canonical SMILES for N-hydroxy-4-methylsulfanylbutan-1-imine oxide is CSCCC/C=[N+](\[O-])O.
What is the InChIKey of N-hydroxy-4-methylsulfanylbutan-1-imine oxide?
The InChIKey is KZCTZQMFYMYSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S/c1-9-5-3-2-4-6(7)8/h4H,2-3,5H2,1H3,(H,7,8).
What are the key properties of N-hydroxy-4-methylsulfanylbutan-1-imine oxide?
N-hydroxy-4-methylsulfanylbutan-1-imine oxide has a molecular weight of 149.22 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-methylsulfanylbutan-1-imine oxide is sourced from PubChem (CID 123131522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).