propyl 2-acetyl-5-methylsulfanylpentanoate

C11H20O3S — CID 118606373

IUPACpropyl 2-acetyl-5-methylsulfanylpentanoate
SMILESCCCOC(=O)C(CCCSC)C(C)=O
InChIInChI=1S/C11H20O3S/c1-4-7-14-11(13)10(9(2)12)6-5-8-15-3/h10H,4-8H2,1-3H3
InChIKeyLNWWUPMZJDTFST-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.29
Rot. Bonds8

About propyl 2-acetyl-5-methylsulfanylpentanoate

propyl 2-acetyl-5-methylsulfanylpentanoate (PubChem CID 118606373) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is propyl 2-acetyl-5-methylsulfanylpentanoate.

Molecular Properties

Compound Namepropyl 2-acetyl-5-methylsulfanylpentanoate
PubChem CID118606373
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Namepropyl 2-acetyl-5-methylsulfanylpentanoate
SMILESCCCOC(=O)C(CCCSC)C(C)=O
InChIInChI=1S/C11H20O3S/c1-4-7-14-11(13)10(9(2)12)6-5-8-15-3/h10H,4-8H2,1-3H3
InChIKeyLNWWUPMZJDTFST-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.29
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 propyl 2-acetyl-5-methylsulfanylpentanoate?
The IUPAC name of propyl 2-acetyl-5-methylsulfanylpentanoate (CID 118606373) is propyl 2-acetyl-5-methylsulfanylpentanoate.
What is the SMILES notation for propyl 2-acetyl-5-methylsulfanylpentanoate?
The canonical SMILES for propyl 2-acetyl-5-methylsulfanylpentanoate is CCCOC(=O)C(CCCSC)C(C)=O.
What is the InChIKey of propyl 2-acetyl-5-methylsulfanylpentanoate?
The InChIKey is LNWWUPMZJDTFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-4-7-14-11(13)10(9(2)12)6-5-8-15-3/h10H,4-8H2,1-3H3.
What are the key properties of propyl 2-acetyl-5-methylsulfanylpentanoate?
propyl 2-acetyl-5-methylsulfanylpentanoate has a molecular weight of 232.34 g/mol, XLogP of 2.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-acetyl-5-methylsulfanylpentanoate is sourced from PubChem (CID 118606373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).