1,4,7-trioxa-10-thiacyclododecane

C8H16O3S — CID 520438

IUPAC1,4,7-trioxa-10-thiacyclododecane
SMILESC1COCCSCCOCCO1
InChIInChI=1S/C8H16O3S/c1-3-10-5-7-12-8-6-11-4-2-9-1/h1-8H2
InChIKeyJMPKDBRUIAOFAO-UHFFFAOYSA-N
MW192.28 g/mol
LogP0.78
Rot. Bonds

About 1,4,7-trioxa-10-thiacyclododecane

1,4,7-trioxa-10-thiacyclododecane (PubChem CID 520438) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 1,4,7-trioxa-10-thiacyclododecane.

Molecular Properties

Compound Name1,4,7-trioxa-10-thiacyclododecane
PubChem CID520438
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name1,4,7-trioxa-10-thiacyclododecane
SMILESC1COCCSCCOCCO1
InChIInChI=1S/C8H16O3S/c1-3-10-5-7-12-8-6-11-4-2-9-1/h1-8H2
InChIKeyJMPKDBRUIAOFAO-UHFFFAOYSA-N
XLogP0.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4,7-trioxa-10-thiacyclododecane?
The IUPAC name of 1,4,7-trioxa-10-thiacyclododecane (CID 520438) is 1,4,7-trioxa-10-thiacyclododecane.
What is the SMILES notation for 1,4,7-trioxa-10-thiacyclododecane?
The canonical SMILES for 1,4,7-trioxa-10-thiacyclododecane is C1COCCSCCOCCO1.
What is the InChIKey of 1,4,7-trioxa-10-thiacyclododecane?
The InChIKey is JMPKDBRUIAOFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-3-10-5-7-12-8-6-11-4-2-9-1/h1-8H2.
What are the key properties of 1,4,7-trioxa-10-thiacyclododecane?
1,4,7-trioxa-10-thiacyclododecane has a molecular weight of 192.28 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-trioxa-10-thiacyclododecane is sourced from PubChem (CID 520438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).