hexacosane-11,11-dithiol

C26H54S2 — CID 91479109

IUPAChexacosane-11,11-dithiol
SMILESCCCCCCCCCCCCCCCC(S)(S)CCCCCCCCCC
InChIInChI=1S/C26H54S2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-26(27,28)24-22-20-18-12-10-8-6-4-2/h27-28H,3-25H2,1-2H3
InChIKeyINNHEFFVRPPITK-UHFFFAOYSA-N
MW430.85 g/mol
LogP10.55
Rot. Bonds23

About hexacosane-11,11-dithiol

hexacosane-11,11-dithiol (PubChem CID 91479109) has the molecular formula C26H54S2 and a molecular weight of 430.85 g/mol. Its IUPAC name is hexacosane-11,11-dithiol.

Molecular Properties

Compound Namehexacosane-11,11-dithiol
PubChem CID91479109
Molecular FormulaC26H54S2
Molecular Weight430.85 g/mol
Exact Mass430.37
IUPAC Namehexacosane-11,11-dithiol
SMILESCCCCCCCCCCCCCCCC(S)(S)CCCCCCCCCC
InChIInChI=1S/C26H54S2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-26(27,28)24-22-20-18-12-10-8-6-4-2/h27-28H,3-25H2,1-2H3
InChIKeyINNHEFFVRPPITK-UHFFFAOYSA-N
XLogP10.55
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.85
LogP ≤ 510.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tetradecane-6,6-dithiol
CID 54417735
undecane-6,6-dithiol
CID 154290055
3-methylnonane-3-thiol
CID 170848773
1-[1,1-bis(sulfanyl)octoxy]octane-1,1-dithiol
CID 88835498
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
6,6-dipentylpentadecane
CID 152650171
8-hexyl-8-pentylhexadecane
CID 521602
9,9-dioctyloctadecane
CID 19690418
5-undecyltridecane-1,5,13-trithiol
CID 56992537
9-pentyltricosane-1,9,23-trithiol
CID 57145783
7-undecylpentadecane-1,7,15-trithiol
CID 57194068
heptane-4,4-dithiol
CID 154237484

Frequently Asked Questions

What is the IUPAC name of hexacosane-11,11-dithiol?
The IUPAC name of hexacosane-11,11-dithiol (CID 91479109) is hexacosane-11,11-dithiol.
What is the SMILES notation for hexacosane-11,11-dithiol?
The canonical SMILES for hexacosane-11,11-dithiol is CCCCCCCCCCCCCCCC(S)(S)CCCCCCCCCC.
What is the InChIKey of hexacosane-11,11-dithiol?
The InChIKey is INNHEFFVRPPITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54S2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-26(27,28)24-22-20-18-12-10-8-6-4-2/h27-28H,3-25H2,1-2H3.
What are the key properties of hexacosane-11,11-dithiol?
hexacosane-11,11-dithiol has a molecular weight of 430.85 g/mol, XLogP of 10.55, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexacosane-11,11-dithiol is sourced from PubChem (CID 91479109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).