10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one

C7H9NO2S — CID 57221766

IUPAC10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one
SMILESO=C1NSC2C3CCC(O3)C12
InChIInChI=1S/C7H9NO2S/c9-7-5-3-1-2-4(10-3)6(5)11-8-7/h3-6H,1-2H2,(H,8,9)
InChIKeyXODOWMOACYSLOR-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.31
Rot. Bonds

About 10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one

10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one (PubChem CID 57221766) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one.

Molecular Properties

Compound Name10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one
PubChem CID57221766
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one
SMILESO=C1NSC2C3CCC(O3)C12
InChIInChI=1S/C7H9NO2S/c9-7-5-3-1-2-4(10-3)6(5)11-8-7/h3-6H,1-2H2,(H,8,9)
InChIKeyXODOWMOACYSLOR-UHFFFAOYSA-N
XLogP0.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Hydroxy-10-oxa-3lambda6-thia-4-azatricyclo[5.2.1.0,2,6]dec-4-ene-3,3-dione
CID 14099285
(1R,2S,6R,7S)-3,3-dioxo-10-oxa-3lambda6-thia-4-azatricyclo[5.2.1.02,6]decan-5-one
CID 22837250
(1S,2S,6R,7R)-3,3-dioxo-10-oxa-3lambda6-thia-4-azatricyclo[5.2.1.02,6]decan-5-one
CID 53976456
(1S,2S,6R,7R)-10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one
CID 56975516
(1R,2S,6R,7S)-10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one
CID 57044769
(1S,2S,6R)-3,3-dioxo-10-oxa-3lambda6-thia-4-azatricyclo[5.2.1.02,6]decan-5-one
CID 70406188

Frequently Asked Questions

What is the IUPAC name of 10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one?
The IUPAC name of 10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one (CID 57221766) is 10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one.
What is the SMILES notation for 10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one?
The canonical SMILES for 10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one is O=C1NSC2C3CCC(O3)C12.
What is the InChIKey of 10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one?
The InChIKey is XODOWMOACYSLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c9-7-5-3-1-2-4(10-3)6(5)11-8-7/h3-6H,1-2H2,(H,8,9).
What are the key properties of 10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one?
10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one has a molecular weight of 171.22 g/mol, XLogP of 0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one is sourced from PubChem (CID 57221766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).