methyl 4-(2-acetyloxyethylsulfanyl)-3-oxobutanoate

C9H14O5S — CID 54013359

IUPACmethyl 4-(2-acetyloxyethylsulfanyl)-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSCCOC(C)=O
InChIInChI=1S/C9H14O5S/c1-7(10)14-3-4-15-6-8(11)5-9(12)13-2/h3-6H2,1-2H3
InChIKeyKTXQLPFEOLXHNG-UHFFFAOYSA-N
MW234.27 g/mol
LogP0.41
Rot. Bonds7

About methyl 4-(2-acetyloxyethylsulfanyl)-3-oxobutanoate

methyl 4-(2-acetyloxyethylsulfanyl)-3-oxobutanoate (PubChem CID 54013359) has the molecular formula C9H14O5S and a molecular weight of 234.27 g/mol. Its IUPAC name is methyl 4-(2-acetyloxyethylsulfanyl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2-acetyloxyethylsulfanyl)-3-oxobutanoate
PubChem CID54013359
Molecular FormulaC9H14O5S
Molecular Weight234.27 g/mol
Exact Mass234.06
IUPAC Namemethyl 4-(2-acetyloxyethylsulfanyl)-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSCCOC(C)=O
InChIInChI=1S/C9H14O5S/c1-7(10)14-3-4-15-6-8(11)5-9(12)13-2/h3-6H2,1-2H3
InChIKeyKTXQLPFEOLXHNG-UHFFFAOYSA-N
XLogP0.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-butylsulfanyl-3-oxobutanoate
CID 14002636
methyl 4-ethylsulfanyl-3-oxobutanoate
CID 14002634
2-(hydroxymethylsulfanyl)ethyl acetate
CID 141072584
2-(chloromethylsulfanyl)ethyl acetate
CID 12899610
2-aminosulfanylethyl acetate;ethane
CID 170712445
hex-3-enyl 3-oxo-4-propylsulfanylbutanoate
CID 54232258
2-[3-(dimethylamino)propylsulfanyl]ethyl acetate
CID 165003519
bis(2-acetyloxyethyl acetate);amino acetate
CID 87902922
methyl octanoate;octyl acetate
CID 158070409
methyl 4-[6-(2,6-dichlorophenyl)hexylsulfanyl]-3-oxobutanoate
CID 10809587
methyl 2-hexylsulfanylacetate
CID 12820437
2-(2-carbamoyloxyethyldisulfanyl)ethyl acetate
CID 153365788

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-acetyloxyethylsulfanyl)-3-oxobutanoate?
The IUPAC name of methyl 4-(2-acetyloxyethylsulfanyl)-3-oxobutanoate (CID 54013359) is methyl 4-(2-acetyloxyethylsulfanyl)-3-oxobutanoate.
What is the SMILES notation for methyl 4-(2-acetyloxyethylsulfanyl)-3-oxobutanoate?
The canonical SMILES for methyl 4-(2-acetyloxyethylsulfanyl)-3-oxobutanoate is COC(=O)CC(=O)CSCCOC(C)=O.
What is the InChIKey of methyl 4-(2-acetyloxyethylsulfanyl)-3-oxobutanoate?
The InChIKey is KTXQLPFEOLXHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5S/c1-7(10)14-3-4-15-6-8(11)5-9(12)13-2/h3-6H2,1-2H3.
What are the key properties of methyl 4-(2-acetyloxyethylsulfanyl)-3-oxobutanoate?
methyl 4-(2-acetyloxyethylsulfanyl)-3-oxobutanoate has a molecular weight of 234.27 g/mol, XLogP of 0.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-acetyloxyethylsulfanyl)-3-oxobutanoate is sourced from PubChem (CID 54013359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).