1,2,3,4,5,6,7,8-octathiacyclohenicosane

C13H26S8 — CID 87476798

IUPAC1,2,3,4,5,6,7,8-octathiacyclohenicosane
SMILESC1CCCCCCSSSSSSSSCCCCCC1
InChIInChI=1S/C13H26S8/c1-2-4-6-8-10-12-14-16-18-20-21-19-17-15-13-11-9-7-5-3-1/h1-13H2
InChIKeyNPWLDRVIWNTIMI-UHFFFAOYSA-N
MW438.89 g/mol
LogP9.56
Rot. Bonds

About 1,2,3,4,5,6,7,8-octathiacyclohenicosane

1,2,3,4,5,6,7,8-octathiacyclohenicosane (PubChem CID 87476798) has the molecular formula C13H26S8 and a molecular weight of 438.89 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octathiacyclohenicosane.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octathiacyclohenicosane
PubChem CID87476798
Molecular FormulaC13H26S8
Molecular Weight438.89 g/mol
Exact Mass437.98
IUPAC Name1,2,3,4,5,6,7,8-octathiacyclohenicosane
SMILESC1CCCCCCSSSSSSSSCCCCCC1
InChIInChI=1S/C13H26S8/c1-2-4-6-8-10-12-14-16-18-20-21-19-17-15-13-11-9-7-5-3-1/h1-13H2
InChIKeyNPWLDRVIWNTIMI-UHFFFAOYSA-N
XLogP9.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.89
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,5,6,7,8,9-nonathiacycloheptacosane
CID 87474964
1,2,3,4,5,6-hexathiacyclohexadecane
CID 87477797
1,2,3,4,5,6-hexathiacyclotricosane
CID 87474346
tetrathiepane
CID 529755
tetrathiane
CID 593529
(17E)-1,2,3,4,5,6-hexathiacyclooctadeca-13,15,17-triene
CID 173088587
dithiane;ethane
CID 87555342
thiane
CID 70180368
thiacyclotridecane
CID 12543972
thiacyclononacosane
CID 68502335
dithiepane;bis((methyldisulfanyl)methane);propane
CID 157061520
thiane;thietane;thiirane;thiolane
CID 161072943

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octathiacyclohenicosane?
The IUPAC name of 1,2,3,4,5,6,7,8-octathiacyclohenicosane (CID 87476798) is 1,2,3,4,5,6,7,8-octathiacyclohenicosane.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octathiacyclohenicosane?
The canonical SMILES for 1,2,3,4,5,6,7,8-octathiacyclohenicosane is C1CCCCCCSSSSSSSSCCCCCC1.
What is the InChIKey of 1,2,3,4,5,6,7,8-octathiacyclohenicosane?
The InChIKey is NPWLDRVIWNTIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S8/c1-2-4-6-8-10-12-14-16-18-20-21-19-17-15-13-11-9-7-5-3-1/h1-13H2.
What are the key properties of 1,2,3,4,5,6,7,8-octathiacyclohenicosane?
1,2,3,4,5,6,7,8-octathiacyclohenicosane has a molecular weight of 438.89 g/mol, XLogP of 9.56, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8-octathiacyclohenicosane is sourced from PubChem (CID 87476798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).