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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Related Compounds

2-hexyloxolane;oxolane
CID 173130151
2-octadecyloxetane
CID 168986267
2-decyl-1,4,7,10,13,16,19,22-octaoxacyclotetracosane
CID 122553688
2-tetradecyloxolane
CID 10683364
2-pentadecyl-1,4-dioxane
CID 150124188
ethanol;2-pentadecyloxetane
CID 68938646
2-hexadecyloxirane;oxirane
CID 175319175
4-hexadecyl-1,3-dioxane
CID 154382426
2-(14-hexylsulfanyltetradecyl)oxane
CID 23326746
8-octyl-1,4,10-trioxa-7,13-dithiacyclopentadecane
CID 12811626
1,4-dioxane;tetradecane
CID 159034856
2-(9-ethylpentadecyl)oxetane
CID 173032138

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).