ethyl 2-acetylsulfanylpropanoate

C7H12O3S — CID 10931964

IUPACethyl 2-acetylsulfanylpropanoate
SMILESCCOC(=O)C(C)SC(C)=O
InChIInChI=1S/C7H12O3S/c1-4-10-7(9)5(2)11-6(3)8/h5H,4H2,1-3H3
InChIKeySHYCVOVNGMKRFF-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.22
Rot. Bonds3

About ethyl 2-acetylsulfanylpropanoate

ethyl 2-acetylsulfanylpropanoate (PubChem CID 10931964) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is ethyl 2-acetylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-acetylsulfanylpropanoate
PubChem CID10931964
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Nameethyl 2-acetylsulfanylpropanoate
SMILESCCOC(=O)C(C)SC(C)=O
InChIInChI=1S/C7H12O3S/c1-4-10-7(9)5(2)11-6(3)8/h5H,4H2,1-3H3
InChIKeySHYCVOVNGMKRFF-UHFFFAOYSA-N
XLogP1.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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 2-acetylsulfanylpropanoate?
The IUPAC name of ethyl 2-acetylsulfanylpropanoate (CID 10931964) is ethyl 2-acetylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-acetylsulfanylpropanoate?
The canonical SMILES for ethyl 2-acetylsulfanylpropanoate is CCOC(=O)C(C)SC(C)=O.
What is the InChIKey of ethyl 2-acetylsulfanylpropanoate?
The InChIKey is SHYCVOVNGMKRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-4-10-7(9)5(2)11-6(3)8/h5H,4H2,1-3H3.
What are the key properties of ethyl 2-acetylsulfanylpropanoate?
ethyl 2-acetylsulfanylpropanoate has a molecular weight of 176.24 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetylsulfanylpropanoate is sourced from PubChem (CID 10931964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).