methyl 4-ethylsulfanyl-3-oxobutanoate

C7H12O3S — CID 14002634

IUPACmethyl 4-ethylsulfanyl-3-oxobutanoate
SMILESCCSCC(=O)CC(=O)OC
InChIInChI=1S/C7H12O3S/c1-3-11-5-6(8)4-7(9)10-2/h3-5H2,1-2H3
InChIKeyJRZOPJWLYKXNSP-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.87
Rot. Bonds5

About methyl 4-ethylsulfanyl-3-oxobutanoate

methyl 4-ethylsulfanyl-3-oxobutanoate (PubChem CID 14002634) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is methyl 4-ethylsulfanyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-ethylsulfanyl-3-oxobutanoate
PubChem CID14002634
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Namemethyl 4-ethylsulfanyl-3-oxobutanoate
SMILESCCSCC(=O)CC(=O)OC
InChIInChI=1S/C7H12O3S/c1-3-11-5-6(8)4-7(9)10-2/h3-5H2,1-2H3
InChIKeyJRZOPJWLYKXNSP-UHFFFAOYSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-butylsulfanyl-3-oxobutanoate
CID 14002636
methyl 4-(2-acetyloxyethylsulfanyl)-3-oxobutanoate
CID 54013359
methyl 3-oxoheptanoate
CID 546075
1-ethoxy-3-ethylsulfanylpropan-2-one
CID 79567290
copper methyl 3-oxoicosanoate
CID 158027661
1-ethylsulfanylpent-4-en-2-one
CID 65131323
methyl 4-ethoxy-3-oxobutanoate
CID 54303951
(2-methoxy-2-oxoethyl) 3-(2-ethylsulfanylacetyl)oxy-2-methylpropanoate
CID 89276874
CID 87726616
CID 87726616
methyl 3,5-dioxohexadecanoate
CID 11403794
methyl 2-hexylsulfanylacetate
CID 12820437
methyl 3-oxooct-5-enoate
CID 85255461

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethylsulfanyl-3-oxobutanoate?
The IUPAC name of methyl 4-ethylsulfanyl-3-oxobutanoate (CID 14002634) is methyl 4-ethylsulfanyl-3-oxobutanoate.
What is the SMILES notation for methyl 4-ethylsulfanyl-3-oxobutanoate?
The canonical SMILES for methyl 4-ethylsulfanyl-3-oxobutanoate is CCSCC(=O)CC(=O)OC.
What is the InChIKey of methyl 4-ethylsulfanyl-3-oxobutanoate?
The InChIKey is JRZOPJWLYKXNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-3-11-5-6(8)4-7(9)10-2/h3-5H2,1-2H3.
What are the key properties of methyl 4-ethylsulfanyl-3-oxobutanoate?
methyl 4-ethylsulfanyl-3-oxobutanoate has a molecular weight of 176.24 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethylsulfanyl-3-oxobutanoate is sourced from PubChem (CID 14002634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).