[N-hydroxy-C-[(4-methylsulfanylphenyl)methyl]carbonimidoyl] 2-acetyloxyacetate

C13H15NO5S — CID 87225806

IUPAC[N-hydroxy-C-[(4-methylsulfanylphenyl)methyl]carbonimidoyl] 2-acetyloxyacetate
SMILESCSc1ccc(CC(=NO)OC(=O)COC(C)=O)cc1
InChIInChI=1S/C13H15NO5S/c1-9(15)18-8-13(16)19-12(14-17)7-10-3-5-11(20-2)6-4-10/h3-6,17H,7-8H2,1-2H3
InChIKeyXBLJNVABPCVJDB-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.85
Rot. Bonds5

About [N-hydroxy-C-[(4-methylsulfanylphenyl)methyl]carbonimidoyl] 2-acetyloxyacetate

[N-hydroxy-C-[(4-methylsulfanylphenyl)methyl]carbonimidoyl] 2-acetyloxyacetate (PubChem CID 87225806) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is [N-hydroxy-C-[(4-methylsulfanylphenyl)methyl]carbonimidoyl] 2-acetyloxyacetate.

Molecular Properties

Compound Name[N-hydroxy-C-[(4-methylsulfanylphenyl)methyl]carbonimidoyl] 2-acetyloxyacetate
PubChem CID87225806
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name[N-hydroxy-C-[(4-methylsulfanylphenyl)methyl]carbonimidoyl] 2-acetyloxyacetate
SMILESCSc1ccc(CC(=NO)OC(=O)COC(C)=O)cc1
InChIInChI=1S/C13H15NO5S/c1-9(15)18-8-13(16)19-12(14-17)7-10-3-5-11(20-2)6-4-10/h3-6,17H,7-8H2,1-2H3
InChIKeyXBLJNVABPCVJDB-UHFFFAOYSA-N
XLogP1.85
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[1-(4-methylsulfanylphenyl)propan-2-ylidene]hydroxylamine
CID 75082432
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
ethane;methyl 2-(4-methylsulfanylphenyl)acetate
CID 144684310
2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid
CID 70507795
1-(4-methylsulfanylphenyl)pentan-2-one
CID 91656008
S-[(4-methylsulfanylphenyl)methyl] ethanethioate
CID 130358219
2-(4-methylsulfanylphenyl)-N-prop-2-enylacetamide
CID 110771195
tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate
CID 129497400
tert-butyl 2-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]acetate
CID 121207700
propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate
CID 3855823
2-(4-methylsulfanylphenyl)-N-propan-2-ylacetamide
CID 110771193
N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide
CID 115193789

Frequently Asked Questions

What is the IUPAC name of [N-hydroxy-C-[(4-methylsulfanylphenyl)methyl]carbonimidoyl] 2-acetyloxyacetate?
The IUPAC name of [N-hydroxy-C-[(4-methylsulfanylphenyl)methyl]carbonimidoyl] 2-acetyloxyacetate (CID 87225806) is [N-hydroxy-C-[(4-methylsulfanylphenyl)methyl]carbonimidoyl] 2-acetyloxyacetate.
What is the SMILES notation for [N-hydroxy-C-[(4-methylsulfanylphenyl)methyl]carbonimidoyl] 2-acetyloxyacetate?
The canonical SMILES for [N-hydroxy-C-[(4-methylsulfanylphenyl)methyl]carbonimidoyl] 2-acetyloxyacetate is CSc1ccc(CC(=NO)OC(=O)COC(C)=O)cc1.
What is the InChIKey of [N-hydroxy-C-[(4-methylsulfanylphenyl)methyl]carbonimidoyl] 2-acetyloxyacetate?
The InChIKey is XBLJNVABPCVJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-9(15)18-8-13(16)19-12(14-17)7-10-3-5-11(20-2)6-4-10/h3-6,17H,7-8H2,1-2H3.
What are the key properties of [N-hydroxy-C-[(4-methylsulfanylphenyl)methyl]carbonimidoyl] 2-acetyloxyacetate?
[N-hydroxy-C-[(4-methylsulfanylphenyl)methyl]carbonimidoyl] 2-acetyloxyacetate has a molecular weight of 297.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-hydroxy-C-[(4-methylsulfanylphenyl)methyl]carbonimidoyl] 2-acetyloxyacetate is sourced from PubChem (CID 87225806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).