S-ethyl 2-oxopropanethioate

C5H8O2S — CID 11849864

IUPACS-ethyl 2-oxopropanethioate
SMILESCCSC(=O)C(C)=O
InChIInChI=1S/C5H8O2S/c1-3-8-5(7)4(2)6/h3H2,1-2H3
InChIKeyOEJFCBZISPMDIA-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.86
Rot. Bonds2

About S-ethyl 2-oxopropanethioate

S-ethyl 2-oxopropanethioate (PubChem CID 11849864) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is S-ethyl 2-oxopropanethioate.

Molecular Properties

Compound NameS-ethyl 2-oxopropanethioate
PubChem CID11849864
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC NameS-ethyl 2-oxopropanethioate
SMILESCCSC(=O)C(C)=O
InChIInChI=1S/C5H8O2S/c1-3-8-5(7)4(2)6/h3H2,1-2H3
InChIKeyOEJFCBZISPMDIA-UHFFFAOYSA-N
XLogP0.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-oxopropanethioate?
The IUPAC name of S-ethyl 2-oxopropanethioate (CID 11849864) is S-ethyl 2-oxopropanethioate.
What is the SMILES notation for S-ethyl 2-oxopropanethioate?
The canonical SMILES for S-ethyl 2-oxopropanethioate is CCSC(=O)C(C)=O.
What is the InChIKey of S-ethyl 2-oxopropanethioate?
The InChIKey is OEJFCBZISPMDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-3-8-5(7)4(2)6/h3H2,1-2H3.
What are the key properties of S-ethyl 2-oxopropanethioate?
S-ethyl 2-oxopropanethioate has a molecular weight of 132.18 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-oxopropanethioate is sourced from PubChem (CID 11849864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).