1-[2-[2-(2-octylsulfinylethoxy)ethoxy]ethylsulfinyl]octane

C22H46O4S2 — CID 537374

IUPAC1-[2-[2-(2-octylsulfinylethoxy)ethoxy]ethylsulfinyl]octane
SMILESCCCCCCCCS(=O)CCOCCOCCS(=O)CCCCCCCC
InChIInChI=1S/C22H46O4S2/c1-3-5-7-9-11-13-19-27(23)21-17-25-15-16-26-18-22-28(24)20-14-12-10-8-6-4-2/h3-22H2,1-2H3
InChIKeyNPHSXYSFCUYPSO-UHFFFAOYSA-N
MW438.74 g/mol
LogP5.24
Rot. Bonds23

About 1-[2-[2-(2-octylsulfinylethoxy)ethoxy]ethylsulfinyl]octane

1-[2-[2-(2-octylsulfinylethoxy)ethoxy]ethylsulfinyl]octane (PubChem CID 537374) has the molecular formula C22H46O4S2 and a molecular weight of 438.74 g/mol. Its IUPAC name is 1-[2-[2-(2-octylsulfinylethoxy)ethoxy]ethylsulfinyl]octane.

Molecular Properties

Compound Name1-[2-[2-(2-octylsulfinylethoxy)ethoxy]ethylsulfinyl]octane
PubChem CID537374
Molecular FormulaC22H46O4S2
Molecular Weight438.74 g/mol
Exact Mass438.28
IUPAC Name1-[2-[2-(2-octylsulfinylethoxy)ethoxy]ethylsulfinyl]octane
SMILESCCCCCCCCS(=O)CCOCCOCCS(=O)CCCCCCCC
InChIInChI=1S/C22H46O4S2/c1-3-5-7-9-11-13-19-27(23)21-17-25-15-16-26-18-22-28(24)20-14-12-10-8-6-4-2/h3-22H2,1-2H3
InChIKeyNPHSXYSFCUYPSO-UHFFFAOYSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[2-[2-(2-octylsulfinylethoxy)ethoxy]ethylsulfinyl]octane?
The IUPAC name of 1-[2-[2-(2-octylsulfinylethoxy)ethoxy]ethylsulfinyl]octane (CID 537374) is 1-[2-[2-(2-octylsulfinylethoxy)ethoxy]ethylsulfinyl]octane.
What is the SMILES notation for 1-[2-[2-(2-octylsulfinylethoxy)ethoxy]ethylsulfinyl]octane?
The canonical SMILES for 1-[2-[2-(2-octylsulfinylethoxy)ethoxy]ethylsulfinyl]octane is CCCCCCCCS(=O)CCOCCOCCS(=O)CCCCCCCC.
What is the InChIKey of 1-[2-[2-(2-octylsulfinylethoxy)ethoxy]ethylsulfinyl]octane?
The InChIKey is NPHSXYSFCUYPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O4S2/c1-3-5-7-9-11-13-19-27(23)21-17-25-15-16-26-18-22-28(24)20-14-12-10-8-6-4-2/h3-22H2,1-2H3.
What are the key properties of 1-[2-[2-(2-octylsulfinylethoxy)ethoxy]ethylsulfinyl]octane?
1-[2-[2-(2-octylsulfinylethoxy)ethoxy]ethylsulfinyl]octane has a molecular weight of 438.74 g/mol, XLogP of 5.24, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-octylsulfinylethoxy)ethoxy]ethylsulfinyl]octane is sourced from PubChem (CID 537374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).