1,8,11,14,17-pentaoxa-4,5-dithiacyclononadecane

C12H24O5S2 — CID 11141492

IUPAC1,8,11,14,17-pentaoxa-4,5-dithiacyclononadecane
SMILESC1COCCOCCSSCCOCCOCCO1
InChIInChI=1S/C12H24O5S2/c1-3-14-5-7-16-9-11-18-19-12-10-17-8-6-15-4-2-13-1/h1-12H2
InChIKeyNQLKANNQXQXAGE-UHFFFAOYSA-N
MW312.45 g/mol
LogP1.46
Rot. Bonds

About 1,8,11,14,17-pentaoxa-4,5-dithiacyclononadecane

1,8,11,14,17-pentaoxa-4,5-dithiacyclononadecane (PubChem CID 11141492) has the molecular formula C12H24O5S2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1,8,11,14,17-pentaoxa-4,5-dithiacyclononadecane.

Molecular Properties

Compound Name1,8,11,14,17-pentaoxa-4,5-dithiacyclononadecane
PubChem CID11141492
Molecular FormulaC12H24O5S2
Molecular Weight312.45 g/mol
Exact Mass312.11
IUPAC Name1,8,11,14,17-pentaoxa-4,5-dithiacyclononadecane
SMILESC1COCCOCCSSCCOCCOCCO1
InChIInChI=1S/C12H24O5S2/c1-3-14-5-7-16-9-11-18-19-12-10-17-8-6-15-4-2-13-1/h1-12H2
InChIKeyNQLKANNQXQXAGE-UHFFFAOYSA-N
XLogP1.46
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8,11,14,17-pentaoxa-4,5-dithiacyclononadecane?
The IUPAC name of 1,8,11,14,17-pentaoxa-4,5-dithiacyclononadecane (CID 11141492) is 1,8,11,14,17-pentaoxa-4,5-dithiacyclononadecane.
What is the SMILES notation for 1,8,11,14,17-pentaoxa-4,5-dithiacyclononadecane?
The canonical SMILES for 1,8,11,14,17-pentaoxa-4,5-dithiacyclononadecane is C1COCCOCCSSCCOCCOCCO1.
What is the InChIKey of 1,8,11,14,17-pentaoxa-4,5-dithiacyclononadecane?
The InChIKey is NQLKANNQXQXAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O5S2/c1-3-14-5-7-16-9-11-18-19-12-10-17-8-6-15-4-2-13-1/h1-12H2.
What are the key properties of 1,8,11,14,17-pentaoxa-4,5-dithiacyclononadecane?
1,8,11,14,17-pentaoxa-4,5-dithiacyclononadecane has a molecular weight of 312.45 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,11,14,17-pentaoxa-4,5-dithiacyclononadecane is sourced from PubChem (CID 11141492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).