2-ethylhexyl 2-(oxan-2-ylsulfanyl)acetate

C15H28O3S — CID 21049669

IUPAC2-ethylhexyl 2-(oxan-2-ylsulfanyl)acetate
SMILESCCCCC(CC)COC(=O)CSC1CCCCO1
InChIInChI=1S/C15H28O3S/c1-3-5-8-13(4-2)11-18-14(16)12-19-15-9-6-7-10-17-15/h13,15H,3-12H2,1-2H3
InChIKeyZBJLNUHXTGBBHN-UHFFFAOYSA-N
MW288.45 g/mol
LogP4.01
Rot. Bonds9

About 2-ethylhexyl 2-(oxan-2-ylsulfanyl)acetate

2-ethylhexyl 2-(oxan-2-ylsulfanyl)acetate (PubChem CID 21049669) has the molecular formula C15H28O3S and a molecular weight of 288.45 g/mol. Its IUPAC name is 2-ethylhexyl 2-(oxan-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name2-ethylhexyl 2-(oxan-2-ylsulfanyl)acetate
PubChem CID21049669
Molecular FormulaC15H28O3S
Molecular Weight288.45 g/mol
Exact Mass288.18
IUPAC Name2-ethylhexyl 2-(oxan-2-ylsulfanyl)acetate
SMILESCCCCC(CC)COC(=O)CSC1CCCCO1
InChIInChI=1S/C15H28O3S/c1-3-5-8-13(4-2)11-18-14(16)12-19-15-9-6-7-10-17-15/h13,15H,3-12H2,1-2H3
InChIKeyZBJLNUHXTGBBHN-UHFFFAOYSA-N
XLogP4.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-(oxan-2-ylsulfanyl)acetate?
The IUPAC name of 2-ethylhexyl 2-(oxan-2-ylsulfanyl)acetate (CID 21049669) is 2-ethylhexyl 2-(oxan-2-ylsulfanyl)acetate.
What is the SMILES notation for 2-ethylhexyl 2-(oxan-2-ylsulfanyl)acetate?
The canonical SMILES for 2-ethylhexyl 2-(oxan-2-ylsulfanyl)acetate is CCCCC(CC)COC(=O)CSC1CCCCO1.
What is the InChIKey of 2-ethylhexyl 2-(oxan-2-ylsulfanyl)acetate?
The InChIKey is ZBJLNUHXTGBBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3S/c1-3-5-8-13(4-2)11-18-14(16)12-19-15-9-6-7-10-17-15/h13,15H,3-12H2,1-2H3.
What are the key properties of 2-ethylhexyl 2-(oxan-2-ylsulfanyl)acetate?
2-ethylhexyl 2-(oxan-2-ylsulfanyl)acetate has a molecular weight of 288.45 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-(oxan-2-ylsulfanyl)acetate is sourced from PubChem (CID 21049669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).