1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane

C20H42OS2 — CID 175705255

IUPAC1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane
SMILESCCCCCCCCSCCOCCSCCCCCCCC
InChIInChI=1S/C20H42OS2/c1-3-5-7-9-11-13-17-22-19-15-21-16-20-23-18-14-12-10-8-6-4-2/h3-20H2,1-2H3
InChIKeyLAUGWDZNRGEYHE-UHFFFAOYSA-N
MW362.69 g/mol
LogP7.19
Rot. Bonds20

About 1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane

1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane (PubChem CID 175705255) has the molecular formula C20H42OS2 and a molecular weight of 362.69 g/mol. Its IUPAC name is 1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane.

Molecular Properties

Compound Name1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane
PubChem CID175705255
Molecular FormulaC20H42OS2
Molecular Weight362.69 g/mol
Exact Mass362.27
IUPAC Name1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane
SMILESCCCCCCCCSCCOCCSCCCCCCCC
InChIInChI=1S/C20H42OS2/c1-3-5-7-9-11-13-17-22-19-15-21-16-20-23-18-14-12-10-8-6-4-2/h3-20H2,1-2H3
InChIKeyLAUGWDZNRGEYHE-UHFFFAOYSA-N
XLogP7.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.69
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-heptylsulfanylethoxy)ethoxy]ethanol
CID 20788584
2-[2-(2-dodecylsulfanylethoxy)ethoxy]ethanol
CID 100932601
1-hexylsulfanyloctadecane
CID 21424485
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane?
The IUPAC name of 1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane (CID 175705255) is 1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane.
What is the SMILES notation for 1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane?
The canonical SMILES for 1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane is CCCCCCCCSCCOCCSCCCCCCCC.
What is the InChIKey of 1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane?
The InChIKey is LAUGWDZNRGEYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42OS2/c1-3-5-7-9-11-13-17-22-19-15-21-16-20-23-18-14-12-10-8-6-4-2/h3-20H2,1-2H3.
What are the key properties of 1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane?
1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane has a molecular weight of 362.69 g/mol, XLogP of 7.19, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane is sourced from PubChem (CID 175705255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).