1-[2-[2-[2-(2-hexylsulfanylethoxy)ethoxy]ethoxy]ethylsulfanyl]hexane

C20H42O3S2 — CID 71405847

IUPAC1-[2-[2-[2-(2-hexylsulfanylethoxy)ethoxy]ethoxy]ethylsulfanyl]hexane
SMILESCCCCCCSCCOCCOCCOCCSCCCCCC
InChIInChI=1S/C20H42O3S2/c1-3-5-7-9-17-24-19-15-22-13-11-21-12-14-23-16-20-25-18-10-8-6-4-2/h3-20H2,1-2H3
InChIKeyVZKDVOCEJLJECN-UHFFFAOYSA-N
MW394.69 g/mol
LogP5.66
Rot. Bonds22

About 1-[2-[2-[2-(2-hexylsulfanylethoxy)ethoxy]ethoxy]ethylsulfanyl]hexane

1-[2-[2-[2-(2-hexylsulfanylethoxy)ethoxy]ethoxy]ethylsulfanyl]hexane (PubChem CID 71405847) has the molecular formula C20H42O3S2 and a molecular weight of 394.69 g/mol. Its IUPAC name is 1-[2-[2-[2-(2-hexylsulfanylethoxy)ethoxy]ethoxy]ethylsulfanyl]hexane.

Molecular Properties

Compound Name1-[2-[2-[2-(2-hexylsulfanylethoxy)ethoxy]ethoxy]ethylsulfanyl]hexane
PubChem CID71405847
Molecular FormulaC20H42O3S2
Molecular Weight394.69 g/mol
Exact Mass394.26
IUPAC Name1-[2-[2-[2-(2-hexylsulfanylethoxy)ethoxy]ethoxy]ethylsulfanyl]hexane
SMILESCCCCCCSCCOCCOCCOCCSCCCCCC
InChIInChI=1S/C20H42O3S2/c1-3-5-7-9-17-24-19-15-22-13-11-21-12-14-23-16-20-25-18-10-8-6-4-2/h3-20H2,1-2H3
InChIKeyVZKDVOCEJLJECN-UHFFFAOYSA-N
XLogP5.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.69
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-hexylsulfanylethoxy)ethoxy]ethoxy]ethylsulfanyl]hexane?
The IUPAC name of 1-[2-[2-[2-(2-hexylsulfanylethoxy)ethoxy]ethoxy]ethylsulfanyl]hexane (CID 71405847) is 1-[2-[2-[2-(2-hexylsulfanylethoxy)ethoxy]ethoxy]ethylsulfanyl]hexane.
What is the SMILES notation for 1-[2-[2-[2-(2-hexylsulfanylethoxy)ethoxy]ethoxy]ethylsulfanyl]hexane?
The canonical SMILES for 1-[2-[2-[2-(2-hexylsulfanylethoxy)ethoxy]ethoxy]ethylsulfanyl]hexane is CCCCCCSCCOCCOCCOCCSCCCCCC.
What is the InChIKey of 1-[2-[2-[2-(2-hexylsulfanylethoxy)ethoxy]ethoxy]ethylsulfanyl]hexane?
The InChIKey is VZKDVOCEJLJECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O3S2/c1-3-5-7-9-17-24-19-15-22-13-11-21-12-14-23-16-20-25-18-10-8-6-4-2/h3-20H2,1-2H3.
What are the key properties of 1-[2-[2-[2-(2-hexylsulfanylethoxy)ethoxy]ethoxy]ethylsulfanyl]hexane?
1-[2-[2-[2-(2-hexylsulfanylethoxy)ethoxy]ethoxy]ethylsulfanyl]hexane has a molecular weight of 394.69 g/mol, XLogP of 5.66, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(2-hexylsulfanylethoxy)ethoxy]ethoxy]ethylsulfanyl]hexane is sourced from PubChem (CID 71405847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).