3-[3-[3-[2-[2-[3-[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxy]-2,2-bis[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propylsulfanyl]propane-1-thiol

C57H116O8S16 — CID 153301770

IUPAC3-[3-[3-[2-[2-[3-[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxy]-2,2-bis[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propylsulfanyl]propane-1-thiol
SMILESSCCCSCCCSCCCSCCOCCOCC(COCCOCCSCCCSCCCSCCCS)(COCCOCCSCCCSCCCSCCCS)COCCOCCSCCCSCCCSCCCS
InChIInChI=1S/C57H116O8S16/c66-25-1-29-70-33-5-37-74-41-9-45-78-49-21-58-13-17-62-53-57(54-63-18-14-59-22-50-79-46-10-42-75-38-6-34-71-30-2-26-67,55-64-19-15-60-23-51-80-47-11-43-76-39-7-35-72-31-3-27-68)56-65-20-16-61-24-52-81-48-12-44-77-40-8-36-73-32-4-28-69/h66-69H,1-56H2
InChIKeyMHJYJGHIOYXYKJ-UHFFFAOYSA-N
MW1442.62 g/mol
LogP15.30
Rot. Bonds76

About 3-[3-[3-[2-[2-[3-[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxy]-2,2-bis[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propylsulfanyl]propane-1-thiol

3-[3-[3-[2-[2-[3-[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxy]-2,2-bis[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propylsulfanyl]propane-1-thiol (PubChem CID 153301770) has the molecular formula C57H116O8S16 and a molecular weight of 1442.62 g/mol. Its IUPAC name is 3-[3-[3-[2-[2-[3-[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxy]-2,2-bis[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propylsulfanyl]propane-1-thiol.

Molecular Properties

Compound Name3-[3-[3-[2-[2-[3-[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxy]-2,2-bis[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propylsulfanyl]propane-1-thiol
PubChem CID153301770
Molecular FormulaC57H116O8S16
Molecular Weight1442.62 g/mol
Exact Mass1440.42
IUPAC Name3-[3-[3-[2-[2-[3-[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxy]-2,2-bis[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propylsulfanyl]propane-1-thiol
SMILESSCCCSCCCSCCCSCCOCCOCC(COCCOCCSCCCSCCCSCCCS)(COCCOCCSCCCSCCCSCCCS)COCCOCCSCCCSCCCSCCCS
InChIInChI=1S/C57H116O8S16/c66-25-1-29-70-33-5-37-74-41-9-45-78-49-21-58-13-17-62-53-57(54-63-18-14-59-22-50-79-46-10-42-75-38-6-34-71-30-2-26-67,55-64-19-15-60-23-51-80-47-11-43-76-39-7-35-72-31-3-27-68)56-65-20-16-61-24-52-81-48-12-44-77-40-8-36-73-32-4-28-69/h66-69H,1-56H2
InChIKeyMHJYJGHIOYXYKJ-UHFFFAOYSA-N
XLogP15.30
TPSA73.84 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds76
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001442.62
LogP ≤ 515.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[3-[3-[2-[2-[3-[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxy]-2,2-bis[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propylsulfanyl]propane-1-thiol with MolForge

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Related Compounds

3-[2-[5-(3-sulfanylpropylsulfanyl)pentoxy]ethylsulfanyl]propan-1-ol
CID 23500295
1-methylsulfanyl-3-[2-[2-[2-[3-[2-[2-[2-(3-methylsulfanylpropylsulfanyl)ethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propane
CID 23516617
2-[3-[3-(2-sulfanylethylsulfanyl)propoxy]propylsulfanyl]ethanethiol
CID 139710761
1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane
CID 57178189
3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1-thiol
CID 139816250
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-[2-(2-butylsulfanylethoxy)ethoxy]ethoxy]ethoxy]butane
CID 4194759
1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-4,4-dimethylpentane
CID 169283665
2-[2-[2-[3-[4-[4-[3-[2-[2-(2-sulfanylethylsulfanyl)ethoxy]ethylsulfanyl]propoxy]phenoxy]phenoxy]propylsulfanyl]ethoxy]ethylsulfanyl]ethanethiol
CID 164732329
[2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 101353625
1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane
CID 175705255
1-[3-[2,2-bis(3-octadecylsulfanylpropoxymethyl)butoxy]propylsulfanyl]octadecane
CID 57275157

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[2-[2-[3-[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxy]-2,2-bis[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propylsulfanyl]propane-1-thiol?
The IUPAC name of 3-[3-[3-[2-[2-[3-[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxy]-2,2-bis[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propylsulfanyl]propane-1-thiol (CID 153301770) is 3-[3-[3-[2-[2-[3-[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxy]-2,2-bis[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propylsulfanyl]propane-1-thiol.
What is the SMILES notation for 3-[3-[3-[2-[2-[3-[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxy]-2,2-bis[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propylsulfanyl]propane-1-thiol?
The canonical SMILES for 3-[3-[3-[2-[2-[3-[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxy]-2,2-bis[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propylsulfanyl]propane-1-thiol is SCCCSCCCSCCCSCCOCCOCC(COCCOCCSCCCSCCCSCCCS)(COCCOCCSCCCSCCCSCCCS)COCCOCCSCCCSCCCSCCCS.
What is the InChIKey of 3-[3-[3-[2-[2-[3-[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxy]-2,2-bis[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propylsulfanyl]propane-1-thiol?
The InChIKey is MHJYJGHIOYXYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H116O8S16/c66-25-1-29-70-33-5-37-74-41-9-45-78-49-21-58-13-17-62-53-57(54-63-18-14-59-22-50-79-46-10-42-75-38-6-34-71-30-2-26-67,55-64-19-15-60-23-51-80-47-11-43-76-39-7-35-72-31-3-27-68)56-65-20-16-61-24-52-81-48-12-44-77-40-8-36-73-32-4-28-69/h66-69H,1-56H2.
What are the key properties of 3-[3-[3-[2-[2-[3-[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxy]-2,2-bis[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propylsulfanyl]propane-1-thiol?
3-[3-[3-[2-[2-[3-[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxy]-2,2-bis[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propylsulfanyl]propane-1-thiol has a molecular weight of 1442.62 g/mol, XLogP of 15.30, 76 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[2-[2-[3-[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxy]-2,2-bis[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propylsulfanyl]propane-1-thiol is sourced from PubChem (CID 153301770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).