1-thia-4,7,10-triazacyclododecane

C8H19N3S — CID 15426811

IUPAC1-thia-4,7,10-triazacyclododecane
SMILESC1CNCCSCCNCCN1
InChIInChI=1S/C8H19N3S/c1-3-10-5-7-12-8-6-11-4-2-9-1/h9-11H,1-8H2
InChIKeyLENXZIOCBAXOMJ-UHFFFAOYSA-N
MW189.33 g/mol
LogP-0.50
Rot. Bonds

About 1-thia-4,7,10-triazacyclododecane

1-thia-4,7,10-triazacyclododecane (PubChem CID 15426811) has the molecular formula C8H19N3S and a molecular weight of 189.33 g/mol. Its IUPAC name is 1-thia-4,7,10-triazacyclododecane.

Molecular Properties

Compound Name1-thia-4,7,10-triazacyclododecane
PubChem CID15426811
Molecular FormulaC8H19N3S
Molecular Weight189.33 g/mol
Exact Mass189.13
IUPAC Name1-thia-4,7,10-triazacyclododecane
SMILESC1CNCCSCCNCCN1
InChIInChI=1S/C8H19N3S/c1-3-10-5-7-12-8-6-11-4-2-9-1/h9-11H,1-8H2
InChIKeyLENXZIOCBAXOMJ-UHFFFAOYSA-N
XLogP-0.50
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.33
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-thia-4,7,10-triazacyclododecane?
The IUPAC name of 1-thia-4,7,10-triazacyclododecane (CID 15426811) is 1-thia-4,7,10-triazacyclododecane.
What is the SMILES notation for 1-thia-4,7,10-triazacyclododecane?
The canonical SMILES for 1-thia-4,7,10-triazacyclododecane is C1CNCCSCCNCCN1.
What is the InChIKey of 1-thia-4,7,10-triazacyclododecane?
The InChIKey is LENXZIOCBAXOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3S/c1-3-10-5-7-12-8-6-11-4-2-9-1/h9-11H,1-8H2.
What are the key properties of 1-thia-4,7,10-triazacyclododecane?
1-thia-4,7,10-triazacyclododecane has a molecular weight of 189.33 g/mol, XLogP of -0.50, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thia-4,7,10-triazacyclododecane is sourced from PubChem (CID 15426811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).