1-(octadecylhexasulfanyl)octadecane

C36H74S6 — CID 54412885

IUPAC1-(octadecylhexasulfanyl)octadecane
SMILESCCCCCCCCCCCCCCCCCCSSSSSSCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H74S6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChIKeyVVJIVGMOICCMJG-UHFFFAOYSA-N
MW699.39 g/mol
LogP17.48
Rot. Bonds39

About 1-(octadecylhexasulfanyl)octadecane

1-(octadecylhexasulfanyl)octadecane (PubChem CID 54412885) has the molecular formula C36H74S6 and a molecular weight of 699.39 g/mol. Its IUPAC name is 1-(octadecylhexasulfanyl)octadecane.

Molecular Properties

Compound Name1-(octadecylhexasulfanyl)octadecane
PubChem CID54412885
Molecular FormulaC36H74S6
Molecular Weight699.39 g/mol
Exact Mass698.41
IUPAC Name1-(octadecylhexasulfanyl)octadecane
SMILESCCCCCCCCCCCCCCCCCCSSSSSSCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H74S6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChIKeyVVJIVGMOICCMJG-UHFFFAOYSA-N
XLogP17.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.39
LogP ≤ 517.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(dodecylhexasulfanyl)dodecane
CID 139607418
1-(hexyltrisulfanyl)octadecane
CID 140815608
1-(butyltrisulfanyl)octane
CID 141156696
1-(tetrasulfanyl)nonane
CID 91506220
1-(hydroxydisulfanyl)hexadecane
CID 87645981
1-butylsulfanyl-13-[2-[2-[9-(decyltrisulfanyl)nonyldisulfanyl]ethylsulfanyl]ethyldisulfanyl]tridecane
CID 162484425
1-(trisulfanyl)nonane
CID 173204231
1-(propylheptasulfanyl)propane
CID 14123249
11-(decyldisulfanyl)undecan-1-ol
CID 102160714
6-(tetradecyldisulfanyl)hexan-1-ol
CID 172554723
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyltetradecane
CID 87077491

Frequently Asked Questions

What is the IUPAC name of 1-(octadecylhexasulfanyl)octadecane?
The IUPAC name of 1-(octadecylhexasulfanyl)octadecane (CID 54412885) is 1-(octadecylhexasulfanyl)octadecane.
What is the SMILES notation for 1-(octadecylhexasulfanyl)octadecane?
The canonical SMILES for 1-(octadecylhexasulfanyl)octadecane is CCCCCCCCCCCCCCCCCCSSSSSSCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-(octadecylhexasulfanyl)octadecane?
The InChIKey is VVJIVGMOICCMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74S6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3.
What are the key properties of 1-(octadecylhexasulfanyl)octadecane?
1-(octadecylhexasulfanyl)octadecane has a molecular weight of 699.39 g/mol, XLogP of 17.48, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(octadecylhexasulfanyl)octadecane is sourced from PubChem (CID 54412885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).