9-pentyltricosane-1,9,23-trithiol

C28H58S3 — CID 57145783

IUPAC9-pentyltricosane-1,9,23-trithiol
SMILESCCCCCC(S)(CCCCCCCCS)CCCCCCCCCCCCCCS
InChIInChI=1S/C28H58S3/c1-2-3-18-23-28(31,25-20-15-11-13-17-22-27-30)24-19-14-10-8-6-4-5-7-9-12-16-21-26-29/h29-31H,2-27H2,1H3
InChIKeyDKOLHSCDYBXYJM-UHFFFAOYSA-N
MW490.97 g/mol
LogP10.90
Rot. Bonds26

About 9-pentyltricosane-1,9,23-trithiol

9-pentyltricosane-1,9,23-trithiol (PubChem CID 57145783) has the molecular formula C28H58S3 and a molecular weight of 490.97 g/mol. Its IUPAC name is 9-pentyltricosane-1,9,23-trithiol.

Molecular Properties

Compound Name9-pentyltricosane-1,9,23-trithiol
PubChem CID57145783
Molecular FormulaC28H58S3
Molecular Weight490.97 g/mol
Exact Mass490.37
IUPAC Name9-pentyltricosane-1,9,23-trithiol
SMILESCCCCCC(S)(CCCCCCCCS)CCCCCCCCCCCCCCS
InChIInChI=1S/C28H58S3/c1-2-3-18-23-28(31,25-20-15-11-13-17-22-27-30)24-19-14-10-8-6-4-5-7-9-12-16-21-26-29/h29-31H,2-27H2,1H3
InChIKeyDKOLHSCDYBXYJM-UHFFFAOYSA-N
XLogP10.90
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.97
LogP ≤ 510.90
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

5-undecyltridecane-1,5,13-trithiol
CID 56992537
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 9-pentyltricosane-1,9,23-trithiol?
The IUPAC name of 9-pentyltricosane-1,9,23-trithiol (CID 57145783) is 9-pentyltricosane-1,9,23-trithiol.
What is the SMILES notation for 9-pentyltricosane-1,9,23-trithiol?
The canonical SMILES for 9-pentyltricosane-1,9,23-trithiol is CCCCCC(S)(CCCCCCCCS)CCCCCCCCCCCCCCS.
What is the InChIKey of 9-pentyltricosane-1,9,23-trithiol?
The InChIKey is DKOLHSCDYBXYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58S3/c1-2-3-18-23-28(31,25-20-15-11-13-17-22-27-30)24-19-14-10-8-6-4-5-7-9-12-16-21-26-29/h29-31H,2-27H2,1H3.
What are the key properties of 9-pentyltricosane-1,9,23-trithiol?
9-pentyltricosane-1,9,23-trithiol has a molecular weight of 490.97 g/mol, XLogP of 10.90, 26 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pentyltricosane-1,9,23-trithiol is sourced from PubChem (CID 57145783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).