methyl 2-ethyl-3-oxo-4-propylsulfanylbutanoate

C10H18O3S — CID 65129001

IUPACmethyl 2-ethyl-3-oxo-4-propylsulfanylbutanoate
SMILESCCCSCC(=O)C(CC)C(=O)OC
InChIInChI=1S/C10H18O3S/c1-4-6-14-7-9(11)8(5-2)10(12)13-3/h8H,4-7H2,1-3H3
InChIKeyRJKIIBNRCNGWNR-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.90
Rot. Bonds7

About methyl 2-ethyl-3-oxo-4-propylsulfanylbutanoate

methyl 2-ethyl-3-oxo-4-propylsulfanylbutanoate (PubChem CID 65129001) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is methyl 2-ethyl-3-oxo-4-propylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-3-oxo-4-propylsulfanylbutanoate
PubChem CID65129001
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Namemethyl 2-ethyl-3-oxo-4-propylsulfanylbutanoate
SMILESCCCSCC(=O)C(CC)C(=O)OC
InChIInChI=1S/C10H18O3S/c1-4-6-14-7-9(11)8(5-2)10(12)13-3/h8H,4-7H2,1-3H3
InChIKeyRJKIIBNRCNGWNR-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-3-oxo-4-propylsulfanylbutanoate?
The IUPAC name of methyl 2-ethyl-3-oxo-4-propylsulfanylbutanoate (CID 65129001) is methyl 2-ethyl-3-oxo-4-propylsulfanylbutanoate.
What is the SMILES notation for methyl 2-ethyl-3-oxo-4-propylsulfanylbutanoate?
The canonical SMILES for methyl 2-ethyl-3-oxo-4-propylsulfanylbutanoate is CCCSCC(=O)C(CC)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-3-oxo-4-propylsulfanylbutanoate?
The InChIKey is RJKIIBNRCNGWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-4-6-14-7-9(11)8(5-2)10(12)13-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 2-ethyl-3-oxo-4-propylsulfanylbutanoate?
methyl 2-ethyl-3-oxo-4-propylsulfanylbutanoate 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 methyl 2-ethyl-3-oxo-4-propylsulfanylbutanoate is sourced from PubChem (CID 65129001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).