1-[3-[2,2-bis(3-octadecylsulfanylpropoxymethyl)butoxy]propylsulfanyl]octadecane

C69H140O3S3 — CID 57275157

IUPAC1-[3-[2,2-bis(3-octadecylsulfanylpropoxymethyl)butoxy]propylsulfanyl]octadecane
SMILESCCCCCCCCCCCCCCCCCCSCCCOCC(CC)(COCCCSCCCCCCCCCCCCCCCCCC)COCCCSCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C69H140O3S3/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-60-73-63-54-57-70-66-69(8-4,67-71-58-55-64-74-61-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)68-72-59-56-65-75-62-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-68H2,1-4H3
InChIKeyTUWBSXRSMCCXIT-UHFFFAOYSA-N
MW1114.08 g/mol
LogP24.59
Rot. Bonds70

About 1-[3-[2,2-bis(3-octadecylsulfanylpropoxymethyl)butoxy]propylsulfanyl]octadecane

1-[3-[2,2-bis(3-octadecylsulfanylpropoxymethyl)butoxy]propylsulfanyl]octadecane (PubChem CID 57275157) has the molecular formula C69H140O3S3 and a molecular weight of 1114.08 g/mol. Its IUPAC name is 1-[3-[2,2-bis(3-octadecylsulfanylpropoxymethyl)butoxy]propylsulfanyl]octadecane.

Molecular Properties

Compound Name1-[3-[2,2-bis(3-octadecylsulfanylpropoxymethyl)butoxy]propylsulfanyl]octadecane
PubChem CID57275157
Molecular FormulaC69H140O3S3
Molecular Weight1114.08 g/mol
Exact Mass1113.00
IUPAC Name1-[3-[2,2-bis(3-octadecylsulfanylpropoxymethyl)butoxy]propylsulfanyl]octadecane
SMILESCCCCCCCCCCCCCCCCCCSCCCOCC(CC)(COCCCSCCCCCCCCCCCCCCCCCC)COCCCSCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C69H140O3S3/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-60-73-63-54-57-70-66-69(8-4,67-71-58-55-64-74-61-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)68-72-59-56-65-75-62-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-68H2,1-4H3
InChIKeyTUWBSXRSMCCXIT-UHFFFAOYSA-N
XLogP24.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds70
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.08
LogP ≤ 524.59
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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Related Compounds

1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane
CID 57178189
3-(3-octadecylsulfanylpropoxy)-2,2-bis(3-octadecylsulfanylpropoxymethyl)propan-1-ol
CID 57307521
1-[2-[3-[6-[2-[3-[6-[2-[3-[6-[2-[3-[6-[2-[3-[6-[2-[3-[6-[2-(3-pentylsulfanylpropoxy)ethoxy]hexylsulfanyl]propoxy]ethoxy]hexylsulfanyl]propoxy]ethoxy]hexylsulfanyl]propoxy]ethoxy]hexylsulfanyl]propoxy]ethoxy]hexylsulfanyl]propoxy]ethoxy]hexylsulfanyl]propoxy]ethoxy]-6-[3-(2-propoxyethoxy)propylsulfanyl]hexane
CID 157087249
2-[7-[2-[3-[3-[2,2-bis(3-sulfanylpropoxymethyl)butoxy]propylsulfanyl]propoxymethyl]-2-(hydroxymethyl)-3-(3-sulfanylpropoxy)propoxy]heptoxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol;2-(butoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol;2-[3-[3-[2-(hydroxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propylsulfanyl]propoxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol;methane
CID 161213469
1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane
CID 175705255
2-ethyl-2-(octoxymethyl)propane-1,3-diol
CID 11345608
2,2-bis(decoxymethyl)butan-1-ol
CID 71361310
3-(bromomethyl)-3-(hexoxymethyl)pentane
CID 64998360
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanyloctadecane
CID 21424485
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,2-bis(3-octadecylsulfanylpropoxymethyl)butoxy]propylsulfanyl]octadecane?
The IUPAC name of 1-[3-[2,2-bis(3-octadecylsulfanylpropoxymethyl)butoxy]propylsulfanyl]octadecane (CID 57275157) is 1-[3-[2,2-bis(3-octadecylsulfanylpropoxymethyl)butoxy]propylsulfanyl]octadecane.
What is the SMILES notation for 1-[3-[2,2-bis(3-octadecylsulfanylpropoxymethyl)butoxy]propylsulfanyl]octadecane?
The canonical SMILES for 1-[3-[2,2-bis(3-octadecylsulfanylpropoxymethyl)butoxy]propylsulfanyl]octadecane is CCCCCCCCCCCCCCCCCCSCCCOCC(CC)(COCCCSCCCCCCCCCCCCCCCCCC)COCCCSCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[3-[2,2-bis(3-octadecylsulfanylpropoxymethyl)butoxy]propylsulfanyl]octadecane?
The InChIKey is TUWBSXRSMCCXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H140O3S3/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-60-73-63-54-57-70-66-69(8-4,67-71-58-55-64-74-61-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)68-72-59-56-65-75-62-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-68H2,1-4H3.
What are the key properties of 1-[3-[2,2-bis(3-octadecylsulfanylpropoxymethyl)butoxy]propylsulfanyl]octadecane?
1-[3-[2,2-bis(3-octadecylsulfanylpropoxymethyl)butoxy]propylsulfanyl]octadecane has a molecular weight of 1114.08 g/mol, XLogP of 24.59, 70 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,2-bis(3-octadecylsulfanylpropoxymethyl)butoxy]propylsulfanyl]octadecane is sourced from PubChem (CID 57275157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).