(1S,2S,6R,7R)-10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one

C7H9NO2S — CID 56975516

IUPAC(1S,2S,6R,7R)-10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one
SMILESO=C1NS[C@H]2[C@@H]1[C@H]1CC[C@@H]2O1
InChIInChI=1S/C7H9NO2S/c9-7-5-3-1-2-4(10-3)6(5)11-8-7/h3-6H,1-2H2,(H,8,9)/t3-,4+,5+,6-/m1/s1
InChIKeyXODOWMOACYSLOR-DPYQTVNSSA-N
MW171.22 g/mol
LogP0.31
Rot. Bonds

About (1S,2S,6R,7R)-10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one

(1S,2S,6R,7R)-10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one (PubChem CID 56975516) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is (1S,2S,6R,7R)-10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one.

Molecular Properties

Compound Name(1S,2S,6R,7R)-10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one
PubChem CID56975516
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name(1S,2S,6R,7R)-10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one
SMILESO=C1NS[C@H]2[C@@H]1[C@H]1CC[C@@H]2O1
InChIInChI=1S/C7H9NO2S/c9-7-5-3-1-2-4(10-3)6(5)11-8-7/h3-6H,1-2H2,(H,8,9)/t3-,4+,5+,6-/m1/s1
InChIKeyXODOWMOACYSLOR-DPYQTVNSSA-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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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one?
The IUPAC name of (1S,2S,6R,7R)-10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one (CID 56975516) is (1S,2S,6R,7R)-10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one.
What is the SMILES notation for (1S,2S,6R,7R)-10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one?
The canonical SMILES for (1S,2S,6R,7R)-10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one is O=C1NS[C@H]2[C@@H]1[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1S,2S,6R,7R)-10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one?
The InChIKey is XODOWMOACYSLOR-DPYQTVNSSA-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)/t3-,4+,5+,6-/m1/s1.
What are the key properties of (1S,2S,6R,7R)-10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one?
(1S,2S,6R,7R)-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 (1S,2S,6R,7R)-10-oxa-3-thia-4-azatricyclo[5.2.1.02,6]decan-5-one is sourced from PubChem (CID 56975516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).