methyl 3-oxo-4-propylsulfanylbutanoate

C8H14O3S — CID 14002635

IUPACmethyl 3-oxo-4-propylsulfanylbutanoate
SMILESCCCSCC(=O)CC(=O)OC
InChIInChI=1S/C8H14O3S/c1-3-4-12-6-7(9)5-8(10)11-2/h3-6H2,1-2H3
InChIKeyIIYJAYADFUAIFC-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.26
Rot. Bonds6

About methyl 3-oxo-4-propylsulfanylbutanoate

methyl 3-oxo-4-propylsulfanylbutanoate (PubChem CID 14002635) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is methyl 3-oxo-4-propylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-oxo-4-propylsulfanylbutanoate
PubChem CID14002635
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Namemethyl 3-oxo-4-propylsulfanylbutanoate
SMILESCCCSCC(=O)CC(=O)OC
InChIInChI=1S/C8H14O3S/c1-3-4-12-6-7(9)5-8(10)11-2/h3-6H2,1-2H3
InChIKeyIIYJAYADFUAIFC-UHFFFAOYSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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': '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 3-oxo-4-propylsulfanylbutanoate?
The IUPAC name of methyl 3-oxo-4-propylsulfanylbutanoate (CID 14002635) is methyl 3-oxo-4-propylsulfanylbutanoate.
What is the SMILES notation for methyl 3-oxo-4-propylsulfanylbutanoate?
The canonical SMILES for methyl 3-oxo-4-propylsulfanylbutanoate is CCCSCC(=O)CC(=O)OC.
What is the InChIKey of methyl 3-oxo-4-propylsulfanylbutanoate?
The InChIKey is IIYJAYADFUAIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-3-4-12-6-7(9)5-8(10)11-2/h3-6H2,1-2H3.
What are the key properties of methyl 3-oxo-4-propylsulfanylbutanoate?
methyl 3-oxo-4-propylsulfanylbutanoate has a molecular weight of 190.26 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-4-propylsulfanylbutanoate is sourced from PubChem (CID 14002635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).