1-(hexyltrisulfanyl)octadecane

C24H50S3 — CID 140815608

IUPAC1-(hexyltrisulfanyl)octadecane
SMILESCCCCCCCCCCCCCCCCCCSSSCCCCCC
InChIInChI=1S/C24H50S3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-27-25-23-21-8-6-4-2/h3-24H2,1-2H3
InChIKeyLQFQMIFCAKDUOI-UHFFFAOYSA-N
MW434.87 g/mol
LogP10.86
Rot. Bonds24

About 1-(hexyltrisulfanyl)octadecane

1-(hexyltrisulfanyl)octadecane (PubChem CID 140815608) has the molecular formula C24H50S3 and a molecular weight of 434.87 g/mol. Its IUPAC name is 1-(hexyltrisulfanyl)octadecane.

Molecular Properties

Compound Name1-(hexyltrisulfanyl)octadecane
PubChem CID140815608
Molecular FormulaC24H50S3
Molecular Weight434.87 g/mol
Exact Mass434.31
IUPAC Name1-(hexyltrisulfanyl)octadecane
SMILESCCCCCCCCCCCCCCCCCCSSSCCCCCC
InChIInChI=1S/C24H50S3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-27-25-23-21-8-6-4-2/h3-24H2,1-2H3
InChIKeyLQFQMIFCAKDUOI-UHFFFAOYSA-N
XLogP10.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.87
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(hexyltrisulfanyl)octadecane?
The IUPAC name of 1-(hexyltrisulfanyl)octadecane (CID 140815608) is 1-(hexyltrisulfanyl)octadecane.
What is the SMILES notation for 1-(hexyltrisulfanyl)octadecane?
The canonical SMILES for 1-(hexyltrisulfanyl)octadecane is CCCCCCCCCCCCCCCCCCSSSCCCCCC.
What is the InChIKey of 1-(hexyltrisulfanyl)octadecane?
The InChIKey is LQFQMIFCAKDUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50S3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-27-25-23-21-8-6-4-2/h3-24H2,1-2H3.
What are the key properties of 1-(hexyltrisulfanyl)octadecane?
1-(hexyltrisulfanyl)octadecane has a molecular weight of 434.87 g/mol, XLogP of 10.86, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hexyltrisulfanyl)octadecane is sourced from PubChem (CID 140815608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).