3-tetradecyl-1,7-dioxa-4,10-dithiacyclododecane

C22H44O2S2 — CID 12811616

IUPAC3-tetradecyl-1,7-dioxa-4,10-dithiacyclododecane
SMILESCCCCCCCCCCCCCCC1COCCSCCOCCS1
InChIInChI=1S/C22H44O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-21-24-16-19-25-18-15-23-17-20-26-22/h22H,2-21H2,1H3
InChIKeyUGRGZXGDLFHJOE-UHFFFAOYSA-N
MW404.73 g/mol
LogP6.96
Rot. Bonds13

About 3-tetradecyl-1,7-dioxa-4,10-dithiacyclododecane

3-tetradecyl-1,7-dioxa-4,10-dithiacyclododecane (PubChem CID 12811616) has the molecular formula C22H44O2S2 and a molecular weight of 404.73 g/mol. Its IUPAC name is 3-tetradecyl-1,7-dioxa-4,10-dithiacyclododecane.

Molecular Properties

Compound Name3-tetradecyl-1,7-dioxa-4,10-dithiacyclododecane
PubChem CID12811616
Molecular FormulaC22H44O2S2
Molecular Weight404.73 g/mol
Exact Mass404.28
IUPAC Name3-tetradecyl-1,7-dioxa-4,10-dithiacyclododecane
SMILESCCCCCCCCCCCCCCC1COCCSCCOCCS1
InChIInChI=1S/C22H44O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-21-24-16-19-25-18-15-23-17-20-26-22/h22H,2-21H2,1H3
InChIKeyUGRGZXGDLFHJOE-UHFFFAOYSA-N
XLogP6.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.73
LogP ≤ 56.96
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

8-octyl-1,4,10-trioxa-7,13-dithiacyclopentadecane
CID 12811626
2-nonylthietane
CID 21487379
2-dodecylthiane
CID 14420052
2-decyl-1,4,7,10,13,16,19,22-octaoxacyclotetracosane
CID 122553688
1,4-dioxane;tetradecane
CID 159034856
2-butylthietane
CID 102085907
2-hexadecyloxirane;oxirane
CID 175319175
(2S)-4-fluoro-2-heptylthiane
CID 154715733
2-hexylthiomorpholine;hydrochloride
CID 175272280
2-pentadecyl-1,4-dioxane
CID 150124188
5-tetradecyl-1,4-dioxa-8,11-dithiacyclotetradecane
CID 70172026
4-pentyl-1,3-dithiolane
CID 174302072

Frequently Asked Questions

What is the IUPAC name of 3-tetradecyl-1,7-dioxa-4,10-dithiacyclododecane?
The IUPAC name of 3-tetradecyl-1,7-dioxa-4,10-dithiacyclododecane (CID 12811616) is 3-tetradecyl-1,7-dioxa-4,10-dithiacyclododecane.
What is the SMILES notation for 3-tetradecyl-1,7-dioxa-4,10-dithiacyclododecane?
The canonical SMILES for 3-tetradecyl-1,7-dioxa-4,10-dithiacyclododecane is CCCCCCCCCCCCCCC1COCCSCCOCCS1.
What is the InChIKey of 3-tetradecyl-1,7-dioxa-4,10-dithiacyclododecane?
The InChIKey is UGRGZXGDLFHJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-21-24-16-19-25-18-15-23-17-20-26-22/h22H,2-21H2,1H3.
What are the key properties of 3-tetradecyl-1,7-dioxa-4,10-dithiacyclododecane?
3-tetradecyl-1,7-dioxa-4,10-dithiacyclododecane has a molecular weight of 404.73 g/mol, XLogP of 6.96, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tetradecyl-1,7-dioxa-4,10-dithiacyclododecane is sourced from PubChem (CID 12811616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).