3-[2-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1,2-dithiol

C13H28S9 — CID 146406075

IUPAC3-[2-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1,2-dithiol
SMILESSCCSCCSCCSSCCSCCSCC(S)CS
InChIInChI=1S/C13H28S9/c14-1-2-17-3-4-18-7-9-21-22-10-8-19-5-6-20-12-13(16)11-15/h13-16H,1-12H2
InChIKeyOZZONHUGBNZJNA-UHFFFAOYSA-N
MW472.97 g/mol
LogP5.46
Rot. Bonds18

About 3-[2-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1,2-dithiol

3-[2-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1,2-dithiol (PubChem CID 146406075) has the molecular formula C13H28S9 and a molecular weight of 472.97 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1,2-dithiol.

Molecular Properties

Compound Name3-[2-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1,2-dithiol
PubChem CID146406075
Molecular FormulaC13H28S9
Molecular Weight472.97 g/mol
Exact Mass471.97
IUPAC Name3-[2-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1,2-dithiol
SMILESSCCSCCSCCSSCCSCCSCC(S)CS
InChIInChI=1S/C13H28S9/c14-1-2-17-3-4-18-7-9-21-22-10-8-19-5-6-20-12-13(16)11-15/h13-16H,1-12H2
InChIKeyOZZONHUGBNZJNA-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(2-sulfanylethyldisulfanyl)ethanethiol;2-(2-sulfanylethylsulfanyl)ethanethiol
CID 158899446
3-(sulfanylmethylsulfanyl)propane-1,2-dithiol
CID 23503994
2-(2-sulfanylethylsulfanyl)ethanethiol
CID 89313137
3-[2,3-bis(sulfanyl)propylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]propane-1,2-dithiol
CID 23072578
1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol
CID 139922252
2-[2-[2-[2-[2-(disulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethyldisulfanyl]ethanethiol
CID 162484448
3-(2-sulfanylethylsulfanyl)-2-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropane-1-thiol
CID 23083486
1-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]propane-1,2,2-trithiol
CID 150355710
3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1-thiol
CID 139816250
3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol
CID 161244767
1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol
CID 87523690
3-[3-(2-hydroxyethylsulfanyl)-2-sulfanylpropyl]sulfanyl-2-(2-sulfanylethylsulfanyl)propan-1-ol
CID 153325254

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1,2-dithiol?
The IUPAC name of 3-[2-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1,2-dithiol (CID 146406075) is 3-[2-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1,2-dithiol.
What is the SMILES notation for 3-[2-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1,2-dithiol?
The canonical SMILES for 3-[2-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1,2-dithiol is SCCSCCSCCSSCCSCCSCC(S)CS.
What is the InChIKey of 3-[2-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1,2-dithiol?
The InChIKey is OZZONHUGBNZJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28S9/c14-1-2-17-3-4-18-7-9-21-22-10-8-19-5-6-20-12-13(16)11-15/h13-16H,1-12H2.
What are the key properties of 3-[2-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1,2-dithiol?
3-[2-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1,2-dithiol has a molecular weight of 472.97 g/mol, XLogP of 5.46, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1,2-dithiol is sourced from PubChem (CID 146406075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).