(2-acetyloxy-3-ethylsulfanylpropyl) acetate

C9H16O4S — CID 14870570

IUPAC(2-acetyloxy-3-ethylsulfanylpropyl) acetate
SMILESCCSCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C9H16O4S/c1-4-14-6-9(13-8(3)11)5-12-7(2)10/h9H,4-6H2,1-3H3
InChIKeyZONRAYOYUDXJFB-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.23
Rot. Bonds6

About (2-acetyloxy-3-ethylsulfanylpropyl) acetate

(2-acetyloxy-3-ethylsulfanylpropyl) acetate (PubChem CID 14870570) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is (2-acetyloxy-3-ethylsulfanylpropyl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-3-ethylsulfanylpropyl) acetate
PubChem CID14870570
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name(2-acetyloxy-3-ethylsulfanylpropyl) acetate
SMILESCCSCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C9H16O4S/c1-4-14-6-9(13-8(3)11)5-12-7(2)10/h9H,4-6H2,1-3H3
InChIKeyZONRAYOYUDXJFB-UHFFFAOYSA-N
XLogP1.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3-ethylsulfanylpropyl) acetate?
The IUPAC name of (2-acetyloxy-3-ethylsulfanylpropyl) acetate (CID 14870570) is (2-acetyloxy-3-ethylsulfanylpropyl) acetate.
What is the SMILES notation for (2-acetyloxy-3-ethylsulfanylpropyl) acetate?
The canonical SMILES for (2-acetyloxy-3-ethylsulfanylpropyl) acetate is CCSCC(COC(C)=O)OC(C)=O.
What is the InChIKey of (2-acetyloxy-3-ethylsulfanylpropyl) acetate?
The InChIKey is ZONRAYOYUDXJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-4-14-6-9(13-8(3)11)5-12-7(2)10/h9H,4-6H2,1-3H3.
What are the key properties of (2-acetyloxy-3-ethylsulfanylpropyl) acetate?
(2-acetyloxy-3-ethylsulfanylpropyl) acetate has a molecular weight of 220.29 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-ethylsulfanylpropyl) acetate is sourced from PubChem (CID 14870570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).