1-thia-4,7,10-triazacyclododecane-3,11-dione

C8H15N3O2S — CID 19438557

IUPAC1-thia-4,7,10-triazacyclododecane-3,11-dione
SMILESO=C1CSCC(=O)NCCNCCN1
InChIInChI=1S/C8H15N3O2S/c12-7-5-14-6-8(13)11-4-2-9-1-3-10-7/h9H,1-6H2,(H,10,12)(H,11,13)
InChIKeyNURQMHZFVOWVHU-UHFFFAOYSA-N
MW217.29 g/mol
LogP-1.44
Rot. Bonds

About 1-thia-4,7,10-triazacyclododecane-3,11-dione

1-thia-4,7,10-triazacyclododecane-3,11-dione (PubChem CID 19438557) has the molecular formula C8H15N3O2S and a molecular weight of 217.29 g/mol. Its IUPAC name is 1-thia-4,7,10-triazacyclododecane-3,11-dione.

Molecular Properties

Compound Name1-thia-4,7,10-triazacyclododecane-3,11-dione
PubChem CID19438557
Molecular FormulaC8H15N3O2S
Molecular Weight217.29 g/mol
Exact Mass217.09
IUPAC Name1-thia-4,7,10-triazacyclododecane-3,11-dione
SMILESO=C1CSCC(=O)NCCNCCN1
InChIInChI=1S/C8H15N3O2S/c12-7-5-14-6-8(13)11-4-2-9-1-3-10-7/h9H,1-6H2,(H,10,12)(H,11,13)
InChIKeyNURQMHZFVOWVHU-UHFFFAOYSA-N
XLogP-1.44
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 5-1.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 2055987
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CID 2729293
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Frequently Asked Questions

What is the IUPAC name of 1-thia-4,7,10-triazacyclododecane-3,11-dione?
The IUPAC name of 1-thia-4,7,10-triazacyclododecane-3,11-dione (CID 19438557) is 1-thia-4,7,10-triazacyclododecane-3,11-dione.
What is the SMILES notation for 1-thia-4,7,10-triazacyclododecane-3,11-dione?
The canonical SMILES for 1-thia-4,7,10-triazacyclododecane-3,11-dione is O=C1CSCC(=O)NCCNCCN1.
What is the InChIKey of 1-thia-4,7,10-triazacyclododecane-3,11-dione?
The InChIKey is NURQMHZFVOWVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2S/c12-7-5-14-6-8(13)11-4-2-9-1-3-10-7/h9H,1-6H2,(H,10,12)(H,11,13).
What are the key properties of 1-thia-4,7,10-triazacyclododecane-3,11-dione?
1-thia-4,7,10-triazacyclododecane-3,11-dione has a molecular weight of 217.29 g/mol, XLogP of -1.44, 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-3,11-dione is sourced from PubChem (CID 19438557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).