1,4,7-trithia-10-azacyclododecane

C8H17NS3 — CID 58534920

IUPAC1,4,7-trithia-10-azacyclododecane
SMILESC1CSCCSCCSCCN1
InChIInChI=1S/C8H17NS3/c1-3-10-5-7-12-8-6-11-4-2-9-1/h9H,1-8H2
InChIKeyPQKVTLPUUMJPPI-UHFFFAOYSA-N
MW223.43 g/mol
LogP1.79
Rot. Bonds

About 1,4,7-trithia-10-azacyclododecane

1,4,7-trithia-10-azacyclododecane (PubChem CID 58534920) has the molecular formula C8H17NS3 and a molecular weight of 223.43 g/mol. Its IUPAC name is 1,4,7-trithia-10-azacyclododecane.

Molecular Properties

Compound Name1,4,7-trithia-10-azacyclododecane
PubChem CID58534920
Molecular FormulaC8H17NS3
Molecular Weight223.43 g/mol
Exact Mass223.05
IUPAC Name1,4,7-trithia-10-azacyclododecane
SMILESC1CSCCSCCSCCN1
InChIInChI=1S/C8H17NS3/c1-3-10-5-7-12-8-6-11-4-2-9-1/h9H,1-8H2
InChIKeyPQKVTLPUUMJPPI-UHFFFAOYSA-N
XLogP1.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4,7-trithia-10-azacyclododecane?
The IUPAC name of 1,4,7-trithia-10-azacyclododecane (CID 58534920) is 1,4,7-trithia-10-azacyclododecane.
What is the SMILES notation for 1,4,7-trithia-10-azacyclododecane?
The canonical SMILES for 1,4,7-trithia-10-azacyclododecane is C1CSCCSCCSCCN1.
What is the InChIKey of 1,4,7-trithia-10-azacyclododecane?
The InChIKey is PQKVTLPUUMJPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS3/c1-3-10-5-7-12-8-6-11-4-2-9-1/h9H,1-8H2.
What are the key properties of 1,4,7-trithia-10-azacyclododecane?
1,4,7-trithia-10-azacyclododecane has a molecular weight of 223.43 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-trithia-10-azacyclododecane is sourced from PubChem (CID 58534920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).