ethyl 2-ethylsulfanyl-3-oxobutanoate

C8H14O3S — CID 10511894

IUPACethyl 2-ethylsulfanyl-3-oxobutanoate
SMILESCCOC(=O)C(SCC)C(C)=O
InChIInChI=1S/C8H14O3S/c1-4-11-8(10)7(6(3)9)12-5-2/h7H,4-5H2,1-3H3
InChIKeyWNDLPBNSTRZDBI-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.26
Rot. Bonds5

About ethyl 2-ethylsulfanyl-3-oxobutanoate

ethyl 2-ethylsulfanyl-3-oxobutanoate (PubChem CID 10511894) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is ethyl 2-ethylsulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanyl-3-oxobutanoate
PubChem CID10511894
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Nameethyl 2-ethylsulfanyl-3-oxobutanoate
SMILESCCOC(=O)C(SCC)C(C)=O
InChIInChI=1S/C8H14O3S/c1-4-11-8(10)7(6(3)9)12-5-2/h7H,4-5H2,1-3H3
InChIKeyWNDLPBNSTRZDBI-UHFFFAOYSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.26
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

diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 139622070
ethyl 2-ethylsulfanyl-2-hydroxyacetate
CID 174269935
2-ethylsulfanyl-N-hydroxy-3-oxobutanamide
CID 130031397
sodium;ethyl 2-methyl-3-oxobutanoate;hydride
CID 173323934
ethyl acetate;(hexane)
CID 173056685
ethyl acetate;pentadecakis(hexane)
CID 173347874
ethyl acetate;decakis(hexane)
CID 173035239
ethane;ethyl 2-acetylhexanoate
CID 90770730
ethyl 2-(hydroxyamino)-3-oxobutanoate
CID 57252315
ethene;ethyl 2-amino-3-oxobutanoate
CID 88717522
ethyl (2R,3S)-3-hydroxy-2-methyl-4-oxopentanoate
CID 58991559
O-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate
CID 19006196

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 2-ethylsulfanyl-3-oxobutanoate (CID 10511894) is ethyl 2-ethylsulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-ethylsulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-ethylsulfanyl-3-oxobutanoate is CCOC(=O)C(SCC)C(C)=O.
What is the InChIKey of ethyl 2-ethylsulfanyl-3-oxobutanoate?
The InChIKey is WNDLPBNSTRZDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-4-11-8(10)7(6(3)9)12-5-2/h7H,4-5H2,1-3H3.
What are the key properties of ethyl 2-ethylsulfanyl-3-oxobutanoate?
ethyl 2-ethylsulfanyl-3-oxobutanoate has a molecular weight of 190.26 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfanyl-3-oxobutanoate is sourced from PubChem (CID 10511894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).