2-ethylhexyl 2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]acetate

C15H26O5S — CID 118389508

IUPAC2-ethylhexyl 2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]acetate
SMILESCCCCC(CC)COC(=O)CSCCC1COC(=O)O1
InChIInChI=1S/C15H26O5S/c1-3-5-6-12(4-2)9-18-14(16)11-21-8-7-13-10-19-15(17)20-13/h12-13H,3-11H2,1-2H3
InChIKeyQZTUEKBGEQPYDT-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.40
Rot. Bonds11

About 2-ethylhexyl 2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]acetate

2-ethylhexyl 2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]acetate (PubChem CID 118389508) has the molecular formula C15H26O5S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-ethylhexyl 2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]acetate.

Molecular Properties

Compound Name2-ethylhexyl 2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]acetate
PubChem CID118389508
Molecular FormulaC15H26O5S
Molecular Weight318.44 g/mol
Exact Mass318.15
IUPAC Name2-ethylhexyl 2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]acetate
SMILESCCCCC(CC)COC(=O)CSCCC1COC(=O)O1
InChIInChI=1S/C15H26O5S/c1-3-5-6-12(4-2)9-18-14(16)11-21-8-7-13-10-19-15(17)20-13/h12-13H,3-11H2,1-2H3
InChIKeyQZTUEKBGEQPYDT-UHFFFAOYSA-N
XLogP3.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]acetate?
The IUPAC name of 2-ethylhexyl 2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]acetate (CID 118389508) is 2-ethylhexyl 2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]acetate.
What is the SMILES notation for 2-ethylhexyl 2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]acetate?
The canonical SMILES for 2-ethylhexyl 2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]acetate is CCCCC(CC)COC(=O)CSCCC1COC(=O)O1.
What is the InChIKey of 2-ethylhexyl 2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]acetate?
The InChIKey is QZTUEKBGEQPYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5S/c1-3-5-6-12(4-2)9-18-14(16)11-21-8-7-13-10-19-15(17)20-13/h12-13H,3-11H2,1-2H3.
What are the key properties of 2-ethylhexyl 2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]acetate?
2-ethylhexyl 2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]acetate has a molecular weight of 318.44 g/mol, XLogP of 3.40, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]acetate is sourced from PubChem (CID 118389508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).