5-chloro-N'-hydroxy-2-(oxetan-3-ylsulfanyl)benzenecarboximidamide

C10H11ClN2O2S — CID 79326178

IUPAC5-chloro-N'-hydroxy-2-(oxetan-3-ylsulfanyl)benzenecarboximidamide
SMILESNC(=NO)c1cc(Cl)ccc1SC1COC1
InChIInChI=1S/C10H11ClN2O2S/c11-6-1-2-9(16-7-4-15-5-7)8(3-6)10(12)13-14/h1-3,7,14H,4-5H2,(H2,12,13)
InChIKeyAKMYBYUNHWRVRS-UHFFFAOYSA-N
MW258.73 g/mol
LogP1.93
Rot. Bonds3

About 5-chloro-N'-hydroxy-2-(oxetan-3-ylsulfanyl)benzenecarboximidamide

5-chloro-N'-hydroxy-2-(oxetan-3-ylsulfanyl)benzenecarboximidamide (PubChem CID 79326178) has the molecular formula C10H11ClN2O2S and a molecular weight of 258.73 g/mol. Its IUPAC name is 5-chloro-N'-hydroxy-2-(oxetan-3-ylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name5-chloro-N'-hydroxy-2-(oxetan-3-ylsulfanyl)benzenecarboximidamide
PubChem CID79326178
Molecular FormulaC10H11ClN2O2S
Molecular Weight258.73 g/mol
Exact Mass258.02
IUPAC Name5-chloro-N'-hydroxy-2-(oxetan-3-ylsulfanyl)benzenecarboximidamide
SMILESNC(=NO)c1cc(Cl)ccc1SC1COC1
InChIInChI=1S/C10H11ClN2O2S/c11-6-1-2-9(16-7-4-15-5-7)8(3-6)10(12)13-14/h1-3,7,14H,4-5H2,(H2,12,13)
InChIKeyAKMYBYUNHWRVRS-UHFFFAOYSA-N
XLogP1.93
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 51.93
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 5-chloro-N'-hydroxy-2-(oxetan-3-ylsulfanyl)benzenecarboximidamide?
The IUPAC name of 5-chloro-N'-hydroxy-2-(oxetan-3-ylsulfanyl)benzenecarboximidamide (CID 79326178) is 5-chloro-N'-hydroxy-2-(oxetan-3-ylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 5-chloro-N'-hydroxy-2-(oxetan-3-ylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 5-chloro-N'-hydroxy-2-(oxetan-3-ylsulfanyl)benzenecarboximidamide is NC(=NO)c1cc(Cl)ccc1SC1COC1.
What is the InChIKey of 5-chloro-N'-hydroxy-2-(oxetan-3-ylsulfanyl)benzenecarboximidamide?
The InChIKey is AKMYBYUNHWRVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2S/c11-6-1-2-9(16-7-4-15-5-7)8(3-6)10(12)13-14/h1-3,7,14H,4-5H2,(H2,12,13).
What are the key properties of 5-chloro-N'-hydroxy-2-(oxetan-3-ylsulfanyl)benzenecarboximidamide?
5-chloro-N'-hydroxy-2-(oxetan-3-ylsulfanyl)benzenecarboximidamide has a molecular weight of 258.73 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-hydroxy-2-(oxetan-3-ylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 79326178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).