ethenyl 3-oxobutanedithioate

C6H8OS2 — CID 101104413

IUPACethenyl 3-oxobutanedithioate
SMILESC=CSC(=S)CC(C)=O
InChIInChI=1S/C6H8OS2/c1-3-9-6(8)4-5(2)7/h3H,1,4H2,2H3
InChIKeyAUGHIVFEKYUUKY-UHFFFAOYSA-N
MW160.26 g/mol
LogP2.17
Rot. Bonds3

About ethenyl 3-oxobutanedithioate

ethenyl 3-oxobutanedithioate (PubChem CID 101104413) has the molecular formula C6H8OS2 and a molecular weight of 160.26 g/mol. Its IUPAC name is ethenyl 3-oxobutanedithioate.

Molecular Properties

Compound Nameethenyl 3-oxobutanedithioate
PubChem CID101104413
Molecular FormulaC6H8OS2
Molecular Weight160.26 g/mol
Exact Mass160.00
IUPAC Nameethenyl 3-oxobutanedithioate
SMILESC=CSC(=S)CC(C)=O
InChIInChI=1S/C6H8OS2/c1-3-9-6(8)4-5(2)7/h3H,1,4H2,2H3
InChIKeyAUGHIVFEKYUUKY-UHFFFAOYSA-N
XLogP2.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 52.17
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

2-methylbuta-1,3-diene;pentane-2,4-dione
CID 18795140
Lithium pentane-2,4-dione
CID 86735745
ethenol;3-oxobutanoic acid
CID 87303365
undecane-2,4,6,8,10-pentone
CID 174158301
CID 159548628
CID 159548628
CID 87073525
CID 87073525
molybdenum(4+);tetrakis(pentane-2,4-dione)
CID 11705952
ethane;tris(pentane-2,4-dione)
CID 158826280
barium(2+);pentane-2,4-dione
CID 23298949
potassium pentane-2,4-dione
CID 19762724
CID 15855332
CID 15855332
silver pentane-2,4-dione
CID 21252539

Frequently Asked Questions

What is the IUPAC name of ethenyl 3-oxobutanedithioate?
The IUPAC name of ethenyl 3-oxobutanedithioate (CID 101104413) is ethenyl 3-oxobutanedithioate.
What is the SMILES notation for ethenyl 3-oxobutanedithioate?
The canonical SMILES for ethenyl 3-oxobutanedithioate is C=CSC(=S)CC(C)=O.
What is the InChIKey of ethenyl 3-oxobutanedithioate?
The InChIKey is AUGHIVFEKYUUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS2/c1-3-9-6(8)4-5(2)7/h3H,1,4H2,2H3.
What are the key properties of ethenyl 3-oxobutanedithioate?
ethenyl 3-oxobutanedithioate has a molecular weight of 160.26 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 3-oxobutanedithioate is sourced from PubChem (CID 101104413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).