5-tetradecyl-1,4-dioxa-8,11-dithiacyclotetradecane

C24H48O2S2 — CID 70172026

IUPAC5-tetradecyl-1,4-dioxa-8,11-dithiacyclotetradecane
SMILESCCCCCCCCCCCCCCC1CCSCCSCCCOCCO1
InChIInChI=1S/C24H48O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-24-16-21-28-23-22-27-20-14-17-25-18-19-26-24/h24H,2-23H2,1H3
InChIKeyVERHIRGWXDGJEV-UHFFFAOYSA-N
MW432.78 g/mol
LogP7.74
Rot. Bonds13

About 5-tetradecyl-1,4-dioxa-8,11-dithiacyclotetradecane

5-tetradecyl-1,4-dioxa-8,11-dithiacyclotetradecane (PubChem CID 70172026) has the molecular formula C24H48O2S2 and a molecular weight of 432.78 g/mol. Its IUPAC name is 5-tetradecyl-1,4-dioxa-8,11-dithiacyclotetradecane.

Molecular Properties

Compound Name5-tetradecyl-1,4-dioxa-8,11-dithiacyclotetradecane
PubChem CID70172026
Molecular FormulaC24H48O2S2
Molecular Weight432.78 g/mol
Exact Mass432.31
IUPAC Name5-tetradecyl-1,4-dioxa-8,11-dithiacyclotetradecane
SMILESCCCCCCCCCCCCCCC1CCSCCSCCCOCCO1
InChIInChI=1S/C24H48O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-24-16-21-28-23-22-27-20-14-17-25-18-19-26-24/h24H,2-23H2,1H3
InChIKeyVERHIRGWXDGJEV-UHFFFAOYSA-N
XLogP7.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.78
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tetradecyl-1,4-dioxa-8,11-dithiacyclotetradecane?
The IUPAC name of 5-tetradecyl-1,4-dioxa-8,11-dithiacyclotetradecane (CID 70172026) is 5-tetradecyl-1,4-dioxa-8,11-dithiacyclotetradecane.
What is the SMILES notation for 5-tetradecyl-1,4-dioxa-8,11-dithiacyclotetradecane?
The canonical SMILES for 5-tetradecyl-1,4-dioxa-8,11-dithiacyclotetradecane is CCCCCCCCCCCCCCC1CCSCCSCCCOCCO1.
What is the InChIKey of 5-tetradecyl-1,4-dioxa-8,11-dithiacyclotetradecane?
The InChIKey is VERHIRGWXDGJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-24-16-21-28-23-22-27-20-14-17-25-18-19-26-24/h24H,2-23H2,1H3.
What are the key properties of 5-tetradecyl-1,4-dioxa-8,11-dithiacyclotetradecane?
5-tetradecyl-1,4-dioxa-8,11-dithiacyclotetradecane has a molecular weight of 432.78 g/mol, XLogP of 7.74, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tetradecyl-1,4-dioxa-8,11-dithiacyclotetradecane is sourced from PubChem (CID 70172026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).