ethyl 2-oxopropanedithioate

C5H8OS2 — CID 14268911

IUPACethyl 2-oxopropanedithioate
SMILESCCSC(=S)C(C)=O
InChIInChI=1S/C5H8OS2/c1-3-8-5(7)4(2)6/h3H2,1-2H3
InChIKeyKQPGSFIVENDEDY-UHFFFAOYSA-N
MW148.25 g/mol
LogP1.66
Rot. Bonds2

About ethyl 2-oxopropanedithioate

ethyl 2-oxopropanedithioate (PubChem CID 14268911) has the molecular formula C5H8OS2 and a molecular weight of 148.25 g/mol. Its IUPAC name is ethyl 2-oxopropanedithioate.

Molecular Properties

Compound Nameethyl 2-oxopropanedithioate
PubChem CID14268911
Molecular FormulaC5H8OS2
Molecular Weight148.25 g/mol
Exact Mass148.00
IUPAC Nameethyl 2-oxopropanedithioate
SMILESCCSC(=S)C(C)=O
InChIInChI=1S/C5H8OS2/c1-3-8-5(7)4(2)6/h3H2,1-2H3
InChIKeyKQPGSFIVENDEDY-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxopropanedithioate?
The IUPAC name of ethyl 2-oxopropanedithioate (CID 14268911) is ethyl 2-oxopropanedithioate.
What is the SMILES notation for ethyl 2-oxopropanedithioate?
The canonical SMILES for ethyl 2-oxopropanedithioate is CCSC(=S)C(C)=O.
What is the InChIKey of ethyl 2-oxopropanedithioate?
The InChIKey is KQPGSFIVENDEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS2/c1-3-8-5(7)4(2)6/h3H2,1-2H3.
What are the key properties of ethyl 2-oxopropanedithioate?
ethyl 2-oxopropanedithioate 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 ethyl 2-oxopropanedithioate is sourced from PubChem (CID 14268911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).