thiacyclononacosane

C28H56S — CID 68502335

IUPACthiacyclononacosane
SMILESC1CCCCCCCCCCCCCCSCCCCCCCCCCCCC1
InChIInChI=1S/C28H56S/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1/h1-28H2
InChIKeyPVGJMQCWIZHCCF-UHFFFAOYSA-N
MW424.82 g/mol
LogP10.88
Rot. Bonds

About thiacyclononacosane

thiacyclononacosane (PubChem CID 68502335) has the molecular formula C28H56S and a molecular weight of 424.82 g/mol. Its IUPAC name is thiacyclononacosane.

Molecular Properties

Compound Namethiacyclononacosane
PubChem CID68502335
Molecular FormulaC28H56S
Molecular Weight424.82 g/mol
Exact Mass424.41
IUPAC Namethiacyclononacosane
SMILESC1CCCCCCCCCCCCCCSCCCCCCCCCCCCC1
InChIInChI=1S/C28H56S/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1/h1-28H2
InChIKeyPVGJMQCWIZHCCF-UHFFFAOYSA-N
XLogP10.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.82
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of thiacyclononacosane?
The IUPAC name of thiacyclononacosane (CID 68502335) is thiacyclononacosane.
What is the SMILES notation for thiacyclononacosane?
The canonical SMILES for thiacyclononacosane is C1CCCCCCCCCCCCCCSCCCCCCCCCCCCC1.
What is the InChIKey of thiacyclononacosane?
The InChIKey is PVGJMQCWIZHCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56S/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1/h1-28H2.
What are the key properties of thiacyclononacosane?
thiacyclononacosane has a molecular weight of 424.82 g/mol, XLogP of 10.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for thiacyclononacosane is sourced from PubChem (CID 68502335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).