ethyl 2-acetylsulfanyl-5-oxohexanoate

C10H16O4S — CID 135171331

IUPACethyl 2-acetylsulfanyl-5-oxohexanoate
SMILESCCOC(=O)C(CCC(C)=O)SC(C)=O
InChIInChI=1S/C10H16O4S/c1-4-14-10(13)9(15-8(3)12)6-5-7(2)11/h9H,4-6H2,1-3H3
InChIKeyXXIRJWDEWKSCLU-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.57
Rot. Bonds6

About ethyl 2-acetylsulfanyl-5-oxohexanoate

ethyl 2-acetylsulfanyl-5-oxohexanoate (PubChem CID 135171331) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is ethyl 2-acetylsulfanyl-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-acetylsulfanyl-5-oxohexanoate
PubChem CID135171331
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Nameethyl 2-acetylsulfanyl-5-oxohexanoate
SMILESCCOC(=O)C(CCC(C)=O)SC(C)=O
InChIInChI=1S/C10H16O4S/c1-4-14-10(13)9(15-8(3)12)6-5-7(2)11/h9H,4-6H2,1-3H3
InChIKeyXXIRJWDEWKSCLU-UHFFFAOYSA-N
XLogP1.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetylsulfanyl-5-oxohexanoate?
The IUPAC name of ethyl 2-acetylsulfanyl-5-oxohexanoate (CID 135171331) is ethyl 2-acetylsulfanyl-5-oxohexanoate.
What is the SMILES notation for ethyl 2-acetylsulfanyl-5-oxohexanoate?
The canonical SMILES for ethyl 2-acetylsulfanyl-5-oxohexanoate is CCOC(=O)C(CCC(C)=O)SC(C)=O.
What is the InChIKey of ethyl 2-acetylsulfanyl-5-oxohexanoate?
The InChIKey is XXIRJWDEWKSCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-4-14-10(13)9(15-8(3)12)6-5-7(2)11/h9H,4-6H2,1-3H3.
What are the key properties of ethyl 2-acetylsulfanyl-5-oxohexanoate?
ethyl 2-acetylsulfanyl-5-oxohexanoate has a molecular weight of 232.30 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetylsulfanyl-5-oxohexanoate is sourced from PubChem (CID 135171331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).