ethyl 3-oxo-2-(thiolan-3-yloxyimino)butanoate

C10H15NO4S — CID 54355551

IUPACethyl 3-oxo-2-(thiolan-3-yloxyimino)butanoate
SMILESCCOC(=O)C(=NOC1CCSC1)C(C)=O
InChIInChI=1S/C10H15NO4S/c1-3-14-10(13)9(7(2)12)11-15-8-4-5-16-6-8/h8H,3-6H2,1-2H3
InChIKeyUIVZERNLPZYHIE-UHFFFAOYSA-N
MW245.30 g/mol
LogP1.02
Rot. Bonds5

About ethyl 3-oxo-2-(thiolan-3-yloxyimino)butanoate

ethyl 3-oxo-2-(thiolan-3-yloxyimino)butanoate (PubChem CID 54355551) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is ethyl 3-oxo-2-(thiolan-3-yloxyimino)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(thiolan-3-yloxyimino)butanoate
PubChem CID54355551
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Nameethyl 3-oxo-2-(thiolan-3-yloxyimino)butanoate
SMILESCCOC(=O)C(=NOC1CCSC1)C(C)=O
InChIInChI=1S/C10H15NO4S/c1-3-14-10(13)9(7(2)12)11-15-8-4-5-16-6-8/h8H,3-6H2,1-2H3
InChIKeyUIVZERNLPZYHIE-UHFFFAOYSA-N
XLogP1.02
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate
CID 54202379
ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 2-(4-methylcyclohexyl)oxyimino-3-oxobutanoate
CID 157353016
ethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate
CID 86742862
ethyl 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate
CID 57251296
ethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate
CID 154041574
ethyl (2E)-2-acetyloxyimino-3-oxobutanoate
CID 5355495
ethyl 2-methyl-3-(thiolan-3-yl)prop-2-enoate
CID 107133134
3-ethoxythiolane
CID 58836454
acetic acid;diethyl 2-hydroxyiminopropanedioate
CID 6400145
ethyl (2Z)-2-(1-bicyclo[2.2.2]octanyloxyimino)-4-bromo-3-oxobutanoate
CID 14865007
ethyl 2-oxopropanoate;nitrous acid
CID 174912891
ethyl (2S)-2-[3-(thiolan-3-yloxy)propoxy]propanoate
CID 163598145

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(thiolan-3-yloxyimino)butanoate?
The IUPAC name of ethyl 3-oxo-2-(thiolan-3-yloxyimino)butanoate (CID 54355551) is ethyl 3-oxo-2-(thiolan-3-yloxyimino)butanoate.
What is the SMILES notation for ethyl 3-oxo-2-(thiolan-3-yloxyimino)butanoate?
The canonical SMILES for ethyl 3-oxo-2-(thiolan-3-yloxyimino)butanoate is CCOC(=O)C(=NOC1CCSC1)C(C)=O.
What is the InChIKey of ethyl 3-oxo-2-(thiolan-3-yloxyimino)butanoate?
The InChIKey is UIVZERNLPZYHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-3-14-10(13)9(7(2)12)11-15-8-4-5-16-6-8/h8H,3-6H2,1-2H3.
What are the key properties of ethyl 3-oxo-2-(thiolan-3-yloxyimino)butanoate?
ethyl 3-oxo-2-(thiolan-3-yloxyimino)butanoate has a molecular weight of 245.30 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(thiolan-3-yloxyimino)butanoate is sourced from PubChem (CID 54355551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).