1-oxa-4,7-dithia-10-azacyclododecane

C8H17NOS2 — CID 154037007

IUPAC1-oxa-4,7-dithia-10-azacyclododecane
SMILESC1COCCSCCSCCN1
InChIInChI=1S/C8H17NOS2/c1-3-10-4-6-12-8-7-11-5-2-9-1/h9H,1-8H2
InChIKeyWIUZBFZQHDTWAQ-UHFFFAOYSA-N
MW207.36 g/mol
LogP1.07
Rot. Bonds

About 1-oxa-4,7-dithia-10-azacyclododecane

1-oxa-4,7-dithia-10-azacyclododecane (PubChem CID 154037007) has the molecular formula C8H17NOS2 and a molecular weight of 207.36 g/mol. Its IUPAC name is 1-oxa-4,7-dithia-10-azacyclododecane.

Molecular Properties

Compound Name1-oxa-4,7-dithia-10-azacyclododecane
PubChem CID154037007
Molecular FormulaC8H17NOS2
Molecular Weight207.36 g/mol
Exact Mass207.08
IUPAC Name1-oxa-4,7-dithia-10-azacyclododecane
SMILESC1COCCSCCSCCN1
InChIInChI=1S/C8H17NOS2/c1-3-10-4-6-12-8-7-11-5-2-9-1/h9H,1-8H2
InChIKeyWIUZBFZQHDTWAQ-UHFFFAOYSA-N
XLogP1.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.36
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-oxa-4,7-dithia-10-azacyclododecane?
The IUPAC name of 1-oxa-4,7-dithia-10-azacyclododecane (CID 154037007) is 1-oxa-4,7-dithia-10-azacyclododecane.
What is the SMILES notation for 1-oxa-4,7-dithia-10-azacyclododecane?
The canonical SMILES for 1-oxa-4,7-dithia-10-azacyclododecane is C1COCCSCCSCCN1.
What is the InChIKey of 1-oxa-4,7-dithia-10-azacyclododecane?
The InChIKey is WIUZBFZQHDTWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS2/c1-3-10-4-6-12-8-7-11-5-2-9-1/h9H,1-8H2.
What are the key properties of 1-oxa-4,7-dithia-10-azacyclododecane?
1-oxa-4,7-dithia-10-azacyclododecane has a molecular weight of 207.36 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-4,7-dithia-10-azacyclododecane is sourced from PubChem (CID 154037007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).