1-oxa-7-thia-4,10-diazacyclododecane

C8H18N2OS — CID 14793296

IUPAC1-oxa-7-thia-4,10-diazacyclododecane
SMILESC1COCCNCCSCCN1
InChIInChI=1S/C8H18N2OS/c1-5-11-6-2-10-4-8-12-7-3-9-1/h9-10H,1-8H2
InChIKeyYFIVFYQZBYNGPA-UHFFFAOYSA-N
MW190.31 g/mol
LogP-0.07
Rot. Bonds

About 1-oxa-7-thia-4,10-diazacyclododecane

1-oxa-7-thia-4,10-diazacyclododecane (PubChem CID 14793296) has the molecular formula C8H18N2OS and a molecular weight of 190.31 g/mol. Its IUPAC name is 1-oxa-7-thia-4,10-diazacyclododecane.

Molecular Properties

Compound Name1-oxa-7-thia-4,10-diazacyclododecane
PubChem CID14793296
Molecular FormulaC8H18N2OS
Molecular Weight190.31 g/mol
Exact Mass190.11
IUPAC Name1-oxa-7-thia-4,10-diazacyclododecane
SMILESC1COCCNCCSCCN1
InChIInChI=1S/C8H18N2OS/c1-5-11-6-2-10-4-8-12-7-3-9-1/h9-10H,1-8H2
InChIKeyYFIVFYQZBYNGPA-UHFFFAOYSA-N
XLogP-0.07
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-oxa-7-thia-4,10-diazacyclododecane?
The IUPAC name of 1-oxa-7-thia-4,10-diazacyclododecane (CID 14793296) is 1-oxa-7-thia-4,10-diazacyclododecane.
What is the SMILES notation for 1-oxa-7-thia-4,10-diazacyclododecane?
The canonical SMILES for 1-oxa-7-thia-4,10-diazacyclododecane is C1COCCNCCSCCN1.
What is the InChIKey of 1-oxa-7-thia-4,10-diazacyclododecane?
The InChIKey is YFIVFYQZBYNGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2OS/c1-5-11-6-2-10-4-8-12-7-3-9-1/h9-10H,1-8H2.
What are the key properties of 1-oxa-7-thia-4,10-diazacyclododecane?
1-oxa-7-thia-4,10-diazacyclododecane has a molecular weight of 190.31 g/mol, XLogP of -0.07, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-7-thia-4,10-diazacyclododecane is sourced from PubChem (CID 14793296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).