S-(3-oxopropyl) ethanethioate

C5H8O2S — CID 538409

IUPACS-(3-oxopropyl) ethanethioate
SMILESCC(=O)SCCC=O
InChIInChI=1S/C5H8O2S/c1-5(7)8-4-2-3-6/h3H,2,4H2,1H3
InChIKeyLLGHPZSANAZMFY-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.86
Rot. Bonds3

About S-(3-oxopropyl) ethanethioate

S-(3-oxopropyl) ethanethioate (PubChem CID 538409) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is S-(3-oxopropyl) ethanethioate.

Molecular Properties

Compound NameS-(3-oxopropyl) ethanethioate
PubChem CID538409
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC NameS-(3-oxopropyl) ethanethioate
SMILESCC(=O)SCCC=O
InChIInChI=1S/C5H8O2S/c1-5(7)8-4-2-3-6/h3H,2,4H2,1H3
InChIKeyLLGHPZSANAZMFY-UHFFFAOYSA-N
XLogP0.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(3-oxopropyl) ethanethioate?
The IUPAC name of S-(3-oxopropyl) ethanethioate (CID 538409) is S-(3-oxopropyl) ethanethioate.
What is the SMILES notation for S-(3-oxopropyl) ethanethioate?
The canonical SMILES for S-(3-oxopropyl) ethanethioate is CC(=O)SCCC=O.
What is the InChIKey of S-(3-oxopropyl) ethanethioate?
The InChIKey is LLGHPZSANAZMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-5(7)8-4-2-3-6/h3H,2,4H2,1H3.
What are the key properties of S-(3-oxopropyl) ethanethioate?
S-(3-oxopropyl) ethanethioate has a molecular weight of 132.18 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-oxopropyl) ethanethioate is sourced from PubChem (CID 538409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).