2-oxopropyl ethanedithioate

C5H8OS2 — CID 89230036

IUPAC2-oxopropyl ethanedithioate
SMILESCC(=O)CSC(C)=S
InChIInChI=1S/C5H8OS2/c1-4(6)3-8-5(2)7/h3H2,1-2H3
InChIKeyRJWWAXISHKKBFR-UHFFFAOYSA-N
MW148.25 g/mol
LogP1.66
Rot. Bonds2

About 2-oxopropyl ethanedithioate

2-oxopropyl ethanedithioate (PubChem CID 89230036) has the molecular formula C5H8OS2 and a molecular weight of 148.25 g/mol. Its IUPAC name is 2-oxopropyl ethanedithioate.

Molecular Properties

Compound Name2-oxopropyl ethanedithioate
PubChem CID89230036
Molecular FormulaC5H8OS2
Molecular Weight148.25 g/mol
Exact Mass148.00
IUPAC Name2-oxopropyl ethanedithioate
SMILESCC(=O)CSC(C)=S
InChIInChI=1S/C5H8OS2/c1-4(6)3-8-5(2)7/h3H2,1-2H3
InChIKeyRJWWAXISHKKBFR-UHFFFAOYSA-N
XLogP1.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-(2-fluoroethylsulfanyl)propan-2-one
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Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl ethanedithioate?
The IUPAC name of 2-oxopropyl ethanedithioate (CID 89230036) is 2-oxopropyl ethanedithioate.
What is the SMILES notation for 2-oxopropyl ethanedithioate?
The canonical SMILES for 2-oxopropyl ethanedithioate is CC(=O)CSC(C)=S.
What is the InChIKey of 2-oxopropyl ethanedithioate?
The InChIKey is RJWWAXISHKKBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS2/c1-4(6)3-8-5(2)7/h3H2,1-2H3.
What are the key properties of 2-oxopropyl ethanedithioate?
2-oxopropyl ethanedithioate has a molecular weight of 148.25 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl ethanedithioate is sourced from PubChem (CID 89230036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).