ethyl 2-ethyl-4-(2-methylpropylsulfanyl)-3-oxobutanoate

C12H22O3S — CID 65137234

IUPACethyl 2-ethyl-4-(2-methylpropylsulfanyl)-3-oxobutanoate
SMILESCCOC(=O)C(CC)C(=O)CSCC(C)C
InChIInChI=1S/C12H22O3S/c1-5-10(12(14)15-6-2)11(13)8-16-7-9(3)4/h9-10H,5-8H2,1-4H3
InChIKeyWOBWKBGBUYYRMP-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.53
Rot. Bonds8

About ethyl 2-ethyl-4-(2-methylpropylsulfanyl)-3-oxobutanoate

ethyl 2-ethyl-4-(2-methylpropylsulfanyl)-3-oxobutanoate (PubChem CID 65137234) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is ethyl 2-ethyl-4-(2-methylpropylsulfanyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-4-(2-methylpropylsulfanyl)-3-oxobutanoate
PubChem CID65137234
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Nameethyl 2-ethyl-4-(2-methylpropylsulfanyl)-3-oxobutanoate
SMILESCCOC(=O)C(CC)C(=O)CSCC(C)C
InChIInChI=1S/C12H22O3S/c1-5-10(12(14)15-6-2)11(13)8-16-7-9(3)4/h9-10H,5-8H2,1-4H3
InChIKeyWOBWKBGBUYYRMP-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.53
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

propyl 2-(2-methylpropylsulfanyl)acetate
CID 20664968
ethyl 2-ethyl-3-oxoheptanoate
CID 13421736
methyl 4-(2-methylpropylsulfanyl)-3-oxo-2-propan-2-ylbutanoate
CID 65137180
dimethylphosphane;ethyl 2-ethyl-3-oxobutanoate
CID 174367125
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
ethyl 2-(2-methylpropyl)-3-oxopentanoate
CID 141086544
ethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate
CID 82775235
1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate
CID 174943642
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
ethyl 3-oxo-2-(propylsulfanylmethyl)butanoate
CID 138376815
[(2R)-1-ethoxy-1-oxopropan-2-yl]azanium
CID 6932860
diethyl 2-(iodomethyl)propanedioate
CID 71339629

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-4-(2-methylpropylsulfanyl)-3-oxobutanoate?
The IUPAC name of ethyl 2-ethyl-4-(2-methylpropylsulfanyl)-3-oxobutanoate (CID 65137234) is ethyl 2-ethyl-4-(2-methylpropylsulfanyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-ethyl-4-(2-methylpropylsulfanyl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-ethyl-4-(2-methylpropylsulfanyl)-3-oxobutanoate is CCOC(=O)C(CC)C(=O)CSCC(C)C.
What is the InChIKey of ethyl 2-ethyl-4-(2-methylpropylsulfanyl)-3-oxobutanoate?
The InChIKey is WOBWKBGBUYYRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-5-10(12(14)15-6-2)11(13)8-16-7-9(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of ethyl 2-ethyl-4-(2-methylpropylsulfanyl)-3-oxobutanoate?
ethyl 2-ethyl-4-(2-methylpropylsulfanyl)-3-oxobutanoate has a molecular weight of 246.37 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-4-(2-methylpropylsulfanyl)-3-oxobutanoate is sourced from PubChem (CID 65137234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).