5-undecyltridecane-1,5,13-trithiol

C24H50S3 — CID 56992537

IUPAC5-undecyltridecane-1,5,13-trithiol
SMILESCCCCCCCCCCCC(S)(CCCCS)CCCCCCCCS
InChIInChI=1S/C24H50S3/c1-2-3-4-5-6-7-8-11-14-19-24(27,21-16-18-23-26)20-15-12-9-10-13-17-22-25/h25-27H,2-23H2,1H3
InChIKeyUZSTZJYDJSRABJ-UHFFFAOYSA-N
MW434.87 g/mol
LogP9.34
Rot. Bonds22

About 5-undecyltridecane-1,5,13-trithiol

5-undecyltridecane-1,5,13-trithiol (PubChem CID 56992537) has the molecular formula C24H50S3 and a molecular weight of 434.87 g/mol. Its IUPAC name is 5-undecyltridecane-1,5,13-trithiol.

Molecular Properties

Compound Name5-undecyltridecane-1,5,13-trithiol
PubChem CID56992537
Molecular FormulaC24H50S3
Molecular Weight434.87 g/mol
Exact Mass434.31
IUPAC Name5-undecyltridecane-1,5,13-trithiol
SMILESCCCCCCCCCCCC(S)(CCCCS)CCCCCCCCS
InChIInChI=1S/C24H50S3/c1-2-3-4-5-6-7-8-11-14-19-24(27,21-16-18-23-26)20-15-12-9-10-13-17-22-25/h25-27H,2-23H2,1H3
InChIKeyUZSTZJYDJSRABJ-UHFFFAOYSA-N
XLogP9.34
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.87
LogP ≤ 59.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-pentyltricosane-1,9,23-trithiol
CID 57145783
7-undecylpentadecane-1,7,15-trithiol
CID 57194068
decane-1-thiol
CID 8917
octadecane-1-thiol;octane-1-thiol
CID 158706451
decane-1-thiol;undecane-1-thiol
CID 174806736
dodecane-1-thiol
CID 8195
cobalt;dodecane-1-thiol
CID 158588427
iron;octane-1-thiol
CID 174785470
CID 160700659
CID 160700659
dodecane-1-thiol;palladium
CID 174472866
bis(octadecane-1-thiol);zinc
CID 87094547
bis(dodecane-1-thiol);zinc
CID 87094417

Frequently Asked Questions

What is the IUPAC name of 5-undecyltridecane-1,5,13-trithiol?
The IUPAC name of 5-undecyltridecane-1,5,13-trithiol (CID 56992537) is 5-undecyltridecane-1,5,13-trithiol.
What is the SMILES notation for 5-undecyltridecane-1,5,13-trithiol?
The canonical SMILES for 5-undecyltridecane-1,5,13-trithiol is CCCCCCCCCCCC(S)(CCCCS)CCCCCCCCS.
What is the InChIKey of 5-undecyltridecane-1,5,13-trithiol?
The InChIKey is UZSTZJYDJSRABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50S3/c1-2-3-4-5-6-7-8-11-14-19-24(27,21-16-18-23-26)20-15-12-9-10-13-17-22-25/h25-27H,2-23H2,1H3.
What are the key properties of 5-undecyltridecane-1,5,13-trithiol?
5-undecyltridecane-1,5,13-trithiol has a molecular weight of 434.87 g/mol, XLogP of 9.34, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-undecyltridecane-1,5,13-trithiol is sourced from PubChem (CID 56992537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).