ethyl acetate;methanedithione

C5H8O2S2 — CID 88868108

IUPACethyl acetate;methanedithione
SMILESCCOC(C)=O.S=C=S
InChIInChI=1S/C4H8O2.CS2/c1-3-6-4(2)5;2-1-3/h3H2,1-2H3;
InChIKeyIQJFLDLKFWMBGA-UHFFFAOYSA-N
MW164.25 g/mol
LogP1.59
Rot. Bonds1

About ethyl acetate;methanedithione

ethyl acetate;methanedithione (PubChem CID 88868108) has the molecular formula C5H8O2S2 and a molecular weight of 164.25 g/mol. Its IUPAC name is ethyl acetate;methanedithione.

Molecular Properties

Compound Nameethyl acetate;methanedithione
PubChem CID88868108
Molecular FormulaC5H8O2S2
Molecular Weight164.25 g/mol
Exact Mass164.00
IUPAC Nameethyl acetate;methanedithione
SMILESCCOC(C)=O.S=C=S
InChIInChI=1S/C4H8O2.CS2/c1-3-6-4(2)5;2-1-3/h3H2,1-2H3;
InChIKeyIQJFLDLKFWMBGA-UHFFFAOYSA-N
XLogP1.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl acetate;methylphosphane
CID 159252333
carbon dioxide;ethyl acetate
CID 86667926
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;trihydrochloride
CID 141039771
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679
CID 157409555
CID 157409555
ethyl acetate;dihydrochloride
CID 21477582
ethyl acetate;methanol
CID 173029748

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;methanedithione?
The IUPAC name of ethyl acetate;methanedithione (CID 88868108) is ethyl acetate;methanedithione.
What is the SMILES notation for ethyl acetate;methanedithione?
The canonical SMILES for ethyl acetate;methanedithione is CCOC(C)=O.S=C=S.
What is the InChIKey of ethyl acetate;methanedithione?
The InChIKey is IQJFLDLKFWMBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.CS2/c1-3-6-4(2)5;2-1-3/h3H2,1-2H3;.
What are the key properties of ethyl acetate;methanedithione?
ethyl acetate;methanedithione has a molecular weight of 164.25 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;methanedithione is sourced from PubChem (CID 88868108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).