7-undecylpentadecane-1,7,15-trithiol

C26H54S3 — CID 57194068

IUPAC7-undecylpentadecane-1,7,15-trithiol
SMILESCCCCCCCCCCCC(S)(CCCCCCS)CCCCCCCCS
InChIInChI=1S/C26H54S3/c1-2-3-4-5-6-7-8-11-16-21-26(29,23-18-13-15-20-25-28)22-17-12-9-10-14-19-24-27/h27-29H,2-25H2,1H3
InChIKeyAXOLSNXDIBFFCT-UHFFFAOYSA-N
MW462.92 g/mol
LogP10.12
Rot. Bonds24

About 7-undecylpentadecane-1,7,15-trithiol

7-undecylpentadecane-1,7,15-trithiol (PubChem CID 57194068) has the molecular formula C26H54S3 and a molecular weight of 462.92 g/mol. Its IUPAC name is 7-undecylpentadecane-1,7,15-trithiol.

Molecular Properties

Compound Name7-undecylpentadecane-1,7,15-trithiol
PubChem CID57194068
Molecular FormulaC26H54S3
Molecular Weight462.92 g/mol
Exact Mass462.34
IUPAC Name7-undecylpentadecane-1,7,15-trithiol
SMILESCCCCCCCCCCCC(S)(CCCCCCS)CCCCCCCCS
InChIInChI=1S/C26H54S3/c1-2-3-4-5-6-7-8-11-16-21-26(29,23-18-13-15-20-25-28)22-17-12-9-10-14-19-24-27/h27-29H,2-25H2,1H3
InChIKeyAXOLSNXDIBFFCT-UHFFFAOYSA-N
XLogP10.12
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.92
LogP ≤ 510.12
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
9-pentyltricosane-1,9,23-trithiol
CID 57145783
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 7-undecylpentadecane-1,7,15-trithiol?
The IUPAC name of 7-undecylpentadecane-1,7,15-trithiol (CID 57194068) is 7-undecylpentadecane-1,7,15-trithiol.
What is the SMILES notation for 7-undecylpentadecane-1,7,15-trithiol?
The canonical SMILES for 7-undecylpentadecane-1,7,15-trithiol is CCCCCCCCCCCC(S)(CCCCCCS)CCCCCCCCS.
What is the InChIKey of 7-undecylpentadecane-1,7,15-trithiol?
The InChIKey is AXOLSNXDIBFFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54S3/c1-2-3-4-5-6-7-8-11-16-21-26(29,23-18-13-15-20-25-28)22-17-12-9-10-14-19-24-27/h27-29H,2-25H2,1H3.
What are the key properties of 7-undecylpentadecane-1,7,15-trithiol?
7-undecylpentadecane-1,7,15-trithiol has a molecular weight of 462.92 g/mol, XLogP of 10.12, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-undecylpentadecane-1,7,15-trithiol is sourced from PubChem (CID 57194068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).