4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)oxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxy]-1,3-dioxolan-2-one

C16H26O9S2 — CID 126755087

IUPAC4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)oxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxy]-1,3-dioxolan-2-one
SMILESO=C1OCC(OCCCSCCOCCSCCCOC2COC(=O)O2)O1
InChIInChI=1S/C16H26O9S2/c17-15-22-11-13(24-15)20-3-1-7-26-9-5-19-6-10-27-8-2-4-21-14-12-23-16(18)25-14/h13-14H,1-12H2
InChIKeyQBMKKAOVHULYNG-UHFFFAOYSA-N
MW426.51 g/mol
LogP2.27
Rot. Bonds16

About 4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)oxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxy]-1,3-dioxolan-2-one

4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)oxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxy]-1,3-dioxolan-2-one (PubChem CID 126755087) has the molecular formula C16H26O9S2 and a molecular weight of 426.51 g/mol. Its IUPAC name is 4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)oxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxy]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)oxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxy]-1,3-dioxolan-2-one
PubChem CID126755087
Molecular FormulaC16H26O9S2
Molecular Weight426.51 g/mol
Exact Mass426.10
IUPAC Name4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)oxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxy]-1,3-dioxolan-2-one
SMILESO=C1OCC(OCCCSCCOCCSCCCOC2COC(=O)O2)O1
InChIInChI=1S/C16H26O9S2/c17-15-22-11-13(24-15)20-3-1-7-26-9-5-19-6-10-27-8-2-4-21-14-12-23-16(18)25-14/h13-14H,1-12H2
InChIKeyQBMKKAOVHULYNG-UHFFFAOYSA-N
XLogP2.27
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)oxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxy]-1,3-dioxolan-2-one?
The IUPAC name of 4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)oxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxy]-1,3-dioxolan-2-one (CID 126755087) is 4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)oxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxy]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)oxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxy]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)oxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxy]-1,3-dioxolan-2-one is O=C1OCC(OCCCSCCOCCSCCCOC2COC(=O)O2)O1.
What is the InChIKey of 4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)oxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxy]-1,3-dioxolan-2-one?
The InChIKey is QBMKKAOVHULYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O9S2/c17-15-22-11-13(24-15)20-3-1-7-26-9-5-19-6-10-27-8-2-4-21-14-12-23-16(18)25-14/h13-14H,1-12H2.
What are the key properties of 4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)oxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxy]-1,3-dioxolan-2-one?
4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)oxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxy]-1,3-dioxolan-2-one has a molecular weight of 426.51 g/mol, XLogP of 2.27, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)oxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxy]-1,3-dioxolan-2-one is sourced from PubChem (CID 126755087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).