8-octyl-1,4,10-trioxa-7,13-dithiacyclopentadecane

C18H36O3S2 — CID 12811626

IUPAC8-octyl-1,4,10-trioxa-7,13-dithiacyclopentadecane
SMILESCCCCCCCCC1COCCSCCOCCOCCS1
InChIInChI=1S/C18H36O3S2/c1-2-3-4-5-6-7-8-18-17-21-12-15-22-14-11-19-9-10-20-13-16-23-18/h18H,2-17H2,1H3
InChIKeyMYIKZJQOEMIHGJ-UHFFFAOYSA-N
MW364.62 g/mol
LogP4.64
Rot. Bonds7

About 8-octyl-1,4,10-trioxa-7,13-dithiacyclopentadecane

8-octyl-1,4,10-trioxa-7,13-dithiacyclopentadecane (PubChem CID 12811626) has the molecular formula C18H36O3S2 and a molecular weight of 364.62 g/mol. Its IUPAC name is 8-octyl-1,4,10-trioxa-7,13-dithiacyclopentadecane.

Molecular Properties

Compound Name8-octyl-1,4,10-trioxa-7,13-dithiacyclopentadecane
PubChem CID12811626
Molecular FormulaC18H36O3S2
Molecular Weight364.62 g/mol
Exact Mass364.21
IUPAC Name8-octyl-1,4,10-trioxa-7,13-dithiacyclopentadecane
SMILESCCCCCCCCC1COCCSCCOCCOCCS1
InChIInChI=1S/C18H36O3S2/c1-2-3-4-5-6-7-8-18-17-21-12-15-22-14-11-19-9-10-20-13-16-23-18/h18H,2-17H2,1H3
InChIKeyMYIKZJQOEMIHGJ-UHFFFAOYSA-N
XLogP4.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.62
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-tetradecyl-1,7-dioxa-4,10-dithiacyclododecane
CID 12811616
2-nonylthietane
CID 21487379
1,4-dioxane;tetradecane
CID 159034856
2-decyl-1,4,7,10,13,16,19,22-octaoxacyclotetracosane
CID 122553688
2-hexadecyloxirane;oxirane
CID 175319175
2-pentadecyl-1,4-dioxane
CID 150124188
2-dodecylthiane
CID 14420052
5-tetradecyl-1,4-dioxa-8,11-dithiacyclotetradecane
CID 70172026
2-butylthietane
CID 102085907
2-hexylthiomorpholine;hydrochloride
CID 175272280
(2S)-4-fluoro-2-heptylthiane
CID 154715733
4-pentyl-1,3-dithiolane
CID 174302072

Frequently Asked Questions

What is the IUPAC name of 8-octyl-1,4,10-trioxa-7,13-dithiacyclopentadecane?
The IUPAC name of 8-octyl-1,4,10-trioxa-7,13-dithiacyclopentadecane (CID 12811626) is 8-octyl-1,4,10-trioxa-7,13-dithiacyclopentadecane.
What is the SMILES notation for 8-octyl-1,4,10-trioxa-7,13-dithiacyclopentadecane?
The canonical SMILES for 8-octyl-1,4,10-trioxa-7,13-dithiacyclopentadecane is CCCCCCCCC1COCCSCCOCCOCCS1.
What is the InChIKey of 8-octyl-1,4,10-trioxa-7,13-dithiacyclopentadecane?
The InChIKey is MYIKZJQOEMIHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3S2/c1-2-3-4-5-6-7-8-18-17-21-12-15-22-14-11-19-9-10-20-13-16-23-18/h18H,2-17H2,1H3.
What are the key properties of 8-octyl-1,4,10-trioxa-7,13-dithiacyclopentadecane?
8-octyl-1,4,10-trioxa-7,13-dithiacyclopentadecane has a molecular weight of 364.62 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-octyl-1,4,10-trioxa-7,13-dithiacyclopentadecane is sourced from PubChem (CID 12811626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).