methyl 5-[methyl(sulfinooxy)hydrazinylidene]-5-phenylpentanoate

C13H18N2O5S — CID 174763491

IUPACmethyl 5-[methyl(sulfinooxy)hydrazinylidene]-5-phenylpentanoate
SMILESCOC(=O)CCCC(=NN(C)OS(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O5S/c1-15(20-21(17)18)14-12(9-6-10-13(16)19-2)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,17,18)
InChIKeyBUGVZODDUVJRQZ-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.73
Rot. Bonds8

About methyl 5-[methyl(sulfinooxy)hydrazinylidene]-5-phenylpentanoate

methyl 5-[methyl(sulfinooxy)hydrazinylidene]-5-phenylpentanoate (PubChem CID 174763491) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 5-[methyl(sulfinooxy)hydrazinylidene]-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 5-[methyl(sulfinooxy)hydrazinylidene]-5-phenylpentanoate
PubChem CID174763491
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namemethyl 5-[methyl(sulfinooxy)hydrazinylidene]-5-phenylpentanoate
SMILESCOC(=O)CCCC(=NN(C)OS(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O5S/c1-15(20-21(17)18)14-12(9-6-10-13(16)19-2)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,17,18)
InChIKeyBUGVZODDUVJRQZ-UHFFFAOYSA-N
XLogP1.73
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

methyl 5-hydroxyimino-5-phenylpentanoate
CID 85308138
5-[bis(trimethylsilyl)hydrazinylidene]-1,5-diphenylpentan-1-one
CID 140633116
diphenyltin;bis(5-methoxy-5-oxopentanoic acid)
CID 11706767
methyl 4-benzamidobutanoate
CID 13197711
methyl 5-[(benzhydrylideneamino)methyl]hex-5-enoate
CID 102486039
4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid
CID 18944108
methyl 5-benzamidooxypentanoate
CID 87652749
methyl 8,8-diphenyloct-7-enoate
CID 13104337
O-methyl N-methyl-N-[(Z)-1-phenylpent-4-enylideneamino]carbamothioate
CID 134889917
methyl 5,5-diphenylpentanoate
CID 10923549
2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid
CID 115463313
CID 101028218
CID 101028218

Frequently Asked Questions

What is the IUPAC name of methyl 5-[methyl(sulfinooxy)hydrazinylidene]-5-phenylpentanoate?
The IUPAC name of methyl 5-[methyl(sulfinooxy)hydrazinylidene]-5-phenylpentanoate (CID 174763491) is methyl 5-[methyl(sulfinooxy)hydrazinylidene]-5-phenylpentanoate.
What is the SMILES notation for methyl 5-[methyl(sulfinooxy)hydrazinylidene]-5-phenylpentanoate?
The canonical SMILES for methyl 5-[methyl(sulfinooxy)hydrazinylidene]-5-phenylpentanoate is COC(=O)CCCC(=NN(C)OS(=O)O)c1ccccc1.
What is the InChIKey of methyl 5-[methyl(sulfinooxy)hydrazinylidene]-5-phenylpentanoate?
The InChIKey is BUGVZODDUVJRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-15(20-21(17)18)14-12(9-6-10-13(16)19-2)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,17,18).
What are the key properties of methyl 5-[methyl(sulfinooxy)hydrazinylidene]-5-phenylpentanoate?
methyl 5-[methyl(sulfinooxy)hydrazinylidene]-5-phenylpentanoate has a molecular weight of 314.36 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[methyl(sulfinooxy)hydrazinylidene]-5-phenylpentanoate is sourced from PubChem (CID 174763491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).