methyl 3-oxobutanedithioate

C5H8OS2 — CID 11105524

IUPACmethyl 3-oxobutanedithioate
SMILESCSC(=S)CC(C)=O
InChIInChI=1S/C5H8OS2/c1-4(6)3-5(7)8-2/h3H2,1-2H3
InChIKeyHDDBIBXOQWQPNJ-UHFFFAOYSA-N
MW148.25 g/mol
LogP1.66
Rot. Bonds2

About methyl 3-oxobutanedithioate

methyl 3-oxobutanedithioate (PubChem CID 11105524) has the molecular formula C5H8OS2 and a molecular weight of 148.25 g/mol. Its IUPAC name is methyl 3-oxobutanedithioate.

Molecular Properties

Compound Namemethyl 3-oxobutanedithioate
PubChem CID11105524
Molecular FormulaC5H8OS2
Molecular Weight148.25 g/mol
Exact Mass148.00
IUPAC Namemethyl 3-oxobutanedithioate
SMILESCSC(=S)CC(C)=O
InChIInChI=1S/C5H8OS2/c1-4(6)3-5(7)8-2/h3H2,1-2H3
InChIKeyHDDBIBXOQWQPNJ-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 methyl 3-oxobutanedithioate?
The IUPAC name of methyl 3-oxobutanedithioate (CID 11105524) is methyl 3-oxobutanedithioate.
What is the SMILES notation for methyl 3-oxobutanedithioate?
The canonical SMILES for methyl 3-oxobutanedithioate is CSC(=S)CC(C)=O.
What is the InChIKey of methyl 3-oxobutanedithioate?
The InChIKey is HDDBIBXOQWQPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS2/c1-4(6)3-5(7)8-2/h3H2,1-2H3.
What are the key properties of methyl 3-oxobutanedithioate?
methyl 3-oxobutanedithioate 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 methyl 3-oxobutanedithioate is sourced from PubChem (CID 11105524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).