ethyl 3-acetylsulfanylpropanoate

C7H12O3S — CID 14405986

IUPACethyl 3-acetylsulfanylpropanoate
SMILESCCOC(=O)CCSC(C)=O
InChIInChI=1S/C7H12O3S/c1-3-10-7(9)4-5-11-6(2)8/h3-5H2,1-2H3
InChIKeySALBEEHXVCJKGF-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.22
Rot. Bonds4

About ethyl 3-acetylsulfanylpropanoate

ethyl 3-acetylsulfanylpropanoate (PubChem CID 14405986) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is ethyl 3-acetylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-acetylsulfanylpropanoate
PubChem CID14405986
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Nameethyl 3-acetylsulfanylpropanoate
SMILESCCOC(=O)CCSC(C)=O
InChIInChI=1S/C7H12O3S/c1-3-10-7(9)4-5-11-6(2)8/h3-5H2,1-2H3
InChIKeySALBEEHXVCJKGF-UHFFFAOYSA-N
XLogP1.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-acetylsulfanylpropanoate?
The IUPAC name of ethyl 3-acetylsulfanylpropanoate (CID 14405986) is ethyl 3-acetylsulfanylpropanoate.
What is the SMILES notation for ethyl 3-acetylsulfanylpropanoate?
The canonical SMILES for ethyl 3-acetylsulfanylpropanoate is CCOC(=O)CCSC(C)=O.
What is the InChIKey of ethyl 3-acetylsulfanylpropanoate?
The InChIKey is SALBEEHXVCJKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-3-10-7(9)4-5-11-6(2)8/h3-5H2,1-2H3.
What are the key properties of ethyl 3-acetylsulfanylpropanoate?
ethyl 3-acetylsulfanylpropanoate has a molecular weight of 176.24 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetylsulfanylpropanoate is sourced from PubChem (CID 14405986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).