1,4,7-trioxa-10,16-dithiacyclooctadecane

C13H26O3S2 — CID 12626501

IUPAC1,4,7-trioxa-10,16-dithiacyclooctadecane
SMILESC1CCSCCOCCOCCOCCSCC1
InChIInChI=1S/C13H26O3S2/c1-2-10-17-12-8-15-6-4-14-5-7-16-9-13-18-11-3-1/h1-13H2
InChIKeyJMHQLVNIQAZIAR-UHFFFAOYSA-N
MW294.48 g/mol
LogP2.69
Rot. Bonds

About 1,4,7-trioxa-10,16-dithiacyclooctadecane

1,4,7-trioxa-10,16-dithiacyclooctadecane (PubChem CID 12626501) has the molecular formula C13H26O3S2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 1,4,7-trioxa-10,16-dithiacyclooctadecane.

Molecular Properties

Compound Name1,4,7-trioxa-10,16-dithiacyclooctadecane
PubChem CID12626501
Molecular FormulaC13H26O3S2
Molecular Weight294.48 g/mol
Exact Mass294.13
IUPAC Name1,4,7-trioxa-10,16-dithiacyclooctadecane
SMILESC1CCSCCOCCOCCOCCSCC1
InChIInChI=1S/C13H26O3S2/c1-2-10-17-12-8-15-6-4-14-5-7-16-9-13-18-11-3-1/h1-13H2
InChIKeyJMHQLVNIQAZIAR-UHFFFAOYSA-N
XLogP2.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4,10,13-Tetraoxa-7,16-dithiacyclooctadecane
CID 67527
1,4-Dioxa-7,10-dithiacyclododecane
CID 181662
1,4,7,10-Tetraoxa-13,16-dithiacyclooctadecane
CID 5250405
1,4,7-Trioxa-10,13-dithiacyclopentadecane
CID 12029889
1,6,9-Trioxa-3,12-dithiacyclotridecane
CID 129751682
10,13-Dioxa-7,16-dithiadocosane
CID 71405848
1,4-Dioxa-7,11-dithiacyclotridecan-9-one
CID 11953393
1,4,7,10-Tetraoxa-13,17-dithiacyclononadecane
CID 12250836
1,4,7,10,13-Pentaoxa-16,19-dithiacyclohenicosane
CID 12250839
1,4,7,10-Tetrathia-18-crown-6
CID 12872707
1-[2-[2-(2-Methoxyethoxy)ethoxy]ethylsulfanyl]butane
CID 139212637
8-Methyl-1,4-dioxa-7,10-dithiacyclododecane
CID 15932813

Frequently Asked Questions

What is the IUPAC name of 1,4,7-trioxa-10,16-dithiacyclooctadecane?
The IUPAC name of 1,4,7-trioxa-10,16-dithiacyclooctadecane (CID 12626501) is 1,4,7-trioxa-10,16-dithiacyclooctadecane.
What is the SMILES notation for 1,4,7-trioxa-10,16-dithiacyclooctadecane?
The canonical SMILES for 1,4,7-trioxa-10,16-dithiacyclooctadecane is C1CCSCCOCCOCCOCCSCC1.
What is the InChIKey of 1,4,7-trioxa-10,16-dithiacyclooctadecane?
The InChIKey is JMHQLVNIQAZIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S2/c1-2-10-17-12-8-15-6-4-14-5-7-16-9-13-18-11-3-1/h1-13H2.
What are the key properties of 1,4,7-trioxa-10,16-dithiacyclooctadecane?
1,4,7-trioxa-10,16-dithiacyclooctadecane has a molecular weight of 294.48 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-trioxa-10,16-dithiacyclooctadecane is sourced from PubChem (CID 12626501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).