ethyl 3-oxo-2-(propylsulfanylmethyl)butanoate

C10H18O3S — CID 138376815

IUPACethyl 3-oxo-2-(propylsulfanylmethyl)butanoate
SMILESCCCSCC(C(C)=O)C(=O)OCC
InChIInChI=1S/C10H18O3S/c1-4-6-14-7-9(8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3
InChIKeyFAYQPAMYBUOPGQ-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.90
Rot. Bonds7

About ethyl 3-oxo-2-(propylsulfanylmethyl)butanoate

ethyl 3-oxo-2-(propylsulfanylmethyl)butanoate (PubChem CID 138376815) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is ethyl 3-oxo-2-(propylsulfanylmethyl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(propylsulfanylmethyl)butanoate
PubChem CID138376815
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Nameethyl 3-oxo-2-(propylsulfanylmethyl)butanoate
SMILESCCCSCC(C(C)=O)C(=O)OCC
InChIInChI=1S/C10H18O3S/c1-4-6-14-7-9(8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3
InChIKeyFAYQPAMYBUOPGQ-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

diethyl 2,7-diacetyloct-4-ynedioate
CID 19777474
dimethylphosphane;ethyl 2-ethyl-3-oxobutanoate
CID 174367125
2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid
CID 14649807
3-[6-(2-acetyl-3-oxobutyl)sulfanylhexylsulfanylmethyl]pentane-2,4-dione
CID 122379701
ethyl 2-(2-chloroethyl)-3-oxobutanoate
CID 156705463
ethane;ethyl 2-acetylhexanoate
CID 90770730
ethyl (2R)-2-amino-3-pentylsulfanylpropanoate
CID 57063851
ethyl 2-acetyl-4-oxononanoate
CID 175253586
ethyl 2-acetyltridecanoate
CID 539486
ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate
CID 46779959
diethyl (2R)-2-acetylpentanedioate
CID 6993985
ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate
CID 124668599

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(propylsulfanylmethyl)butanoate?
The IUPAC name of ethyl 3-oxo-2-(propylsulfanylmethyl)butanoate (CID 138376815) is ethyl 3-oxo-2-(propylsulfanylmethyl)butanoate.
What is the SMILES notation for ethyl 3-oxo-2-(propylsulfanylmethyl)butanoate?
The canonical SMILES for ethyl 3-oxo-2-(propylsulfanylmethyl)butanoate is CCCSCC(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 3-oxo-2-(propylsulfanylmethyl)butanoate?
The InChIKey is FAYQPAMYBUOPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-4-6-14-7-9(8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3.
What are the key properties of ethyl 3-oxo-2-(propylsulfanylmethyl)butanoate?
ethyl 3-oxo-2-(propylsulfanylmethyl)butanoate has a molecular weight of 218.32 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(propylsulfanylmethyl)butanoate is sourced from PubChem (CID 138376815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).