ethyl acetate;methylsulfanylethane

C7H16O2S — CID 90948635

IUPACethyl acetate;methylsulfanylethane
SMILESCCOC(C)=O.CCSC
InChIInChI=1S/C4H8O2.C3H8S/c1-3-6-4(2)5;1-3-4-2/h3H2,1-2H3;3H2,1-2H3
InChIKeyPZTJMDOSYFODQI-UHFFFAOYSA-N
MW164.27 g/mol
LogP1.94
Rot. Bonds2

About ethyl acetate;methylsulfanylethane

ethyl acetate;methylsulfanylethane (PubChem CID 90948635) has the molecular formula C7H16O2S and a molecular weight of 164.27 g/mol. Its IUPAC name is ethyl acetate;methylsulfanylethane.

Molecular Properties

Compound Nameethyl acetate;methylsulfanylethane
PubChem CID90948635
Molecular FormulaC7H16O2S
Molecular Weight164.27 g/mol
Exact Mass164.09
IUPAC Nameethyl acetate;methylsulfanylethane
SMILESCCOC(C)=O.CCSC
InChIInChI=1S/C4H8O2.C3H8S/c1-3-6-4(2)5;1-3-4-2/h3H2,1-2H3;3H2,1-2H3
InChIKeyPZTJMDOSYFODQI-UHFFFAOYSA-N
XLogP1.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl acetate;dihydrochloride
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ethyl acetate;methanol
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ethyl acetate;methanol
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ethyl acetate;octacontahydrate
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ethyl acetate;pentacontahydrate
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ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;trihydrochloride
CID 141039771
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
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CID 157409555
CID 157409555

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;methylsulfanylethane?
The IUPAC name of ethyl acetate;methylsulfanylethane (CID 90948635) is ethyl acetate;methylsulfanylethane.
What is the SMILES notation for ethyl acetate;methylsulfanylethane?
The canonical SMILES for ethyl acetate;methylsulfanylethane is CCOC(C)=O.CCSC.
What is the InChIKey of ethyl acetate;methylsulfanylethane?
The InChIKey is PZTJMDOSYFODQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C3H8S/c1-3-6-4(2)5;1-3-4-2/h3H2,1-2H3;3H2,1-2H3.
What are the key properties of ethyl acetate;methylsulfanylethane?
ethyl acetate;methylsulfanylethane has a molecular weight of 164.27 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;methylsulfanylethane is sourced from PubChem (CID 90948635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).