N'-hydroxy-2-(oxan-4-ylsulfanyl)butanimidamide

C9H18N2O2S — CID 76980179

IUPACN'-hydroxy-2-(oxan-4-ylsulfanyl)butanimidamide
SMILESCCC(SC1CCOCC1)C(N)=NO
InChIInChI=1S/C9H18N2O2S/c1-2-8(9(10)11-12)14-7-3-5-13-6-4-7/h7-8,12H,2-6H2,1H3,(H2,10,11)
InChIKeyLBGWYGQMAKZWLY-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.42
Rot. Bonds4

About N'-hydroxy-2-(oxan-4-ylsulfanyl)butanimidamide

N'-hydroxy-2-(oxan-4-ylsulfanyl)butanimidamide (PubChem CID 76980179) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is N'-hydroxy-2-(oxan-4-ylsulfanyl)butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(oxan-4-ylsulfanyl)butanimidamide
PubChem CID76980179
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC NameN'-hydroxy-2-(oxan-4-ylsulfanyl)butanimidamide
SMILESCCC(SC1CCOCC1)C(N)=NO
InChIInChI=1S/C9H18N2O2S/c1-2-8(9(10)11-12)14-7-3-5-13-6-4-7/h7-8,12H,2-6H2,1H3,(H2,10,11)
InChIKeyLBGWYGQMAKZWLY-UHFFFAOYSA-N
XLogP1.42
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-2-(oxan-4-ylsulfanyl)butanimidamide?
The IUPAC name of N'-hydroxy-2-(oxan-4-ylsulfanyl)butanimidamide (CID 76980179) is N'-hydroxy-2-(oxan-4-ylsulfanyl)butanimidamide.
What is the SMILES notation for N'-hydroxy-2-(oxan-4-ylsulfanyl)butanimidamide?
The canonical SMILES for N'-hydroxy-2-(oxan-4-ylsulfanyl)butanimidamide is CCC(SC1CCOCC1)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-(oxan-4-ylsulfanyl)butanimidamide?
The InChIKey is LBGWYGQMAKZWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-2-8(9(10)11-12)14-7-3-5-13-6-4-7/h7-8,12H,2-6H2,1H3,(H2,10,11).
What are the key properties of N'-hydroxy-2-(oxan-4-ylsulfanyl)butanimidamide?
N'-hydroxy-2-(oxan-4-ylsulfanyl)butanimidamide has a molecular weight of 218.32 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(oxan-4-ylsulfanyl)butanimidamide is sourced from PubChem (CID 76980179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).