4,10-dioxa-3-thiatricyclo[5.2.1.02,6]decan-5-one

C7H8O3S — CID 163536299

IUPAC4,10-dioxa-3-thiatricyclo[5.2.1.02,6]decan-5-one
SMILESO=C1OSC2C3CCC(O3)C12
InChIInChI=1S/C7H8O3S/c8-7-5-3-1-2-4(9-3)6(5)11-10-7/h3-6H,1-2H2
InChIKeyDXGOERBZIYNSCI-UHFFFAOYSA-N
MW172.20 g/mol
LogP0.74
Rot. Bonds

About 4,10-dioxa-3-thiatricyclo[5.2.1.02,6]decan-5-one

4,10-dioxa-3-thiatricyclo[5.2.1.02,6]decan-5-one (PubChem CID 163536299) has the molecular formula C7H8O3S and a molecular weight of 172.20 g/mol. Its IUPAC name is 4,10-dioxa-3-thiatricyclo[5.2.1.02,6]decan-5-one.

Molecular Properties

Compound Name4,10-dioxa-3-thiatricyclo[5.2.1.02,6]decan-5-one
PubChem CID163536299
Molecular FormulaC7H8O3S
Molecular Weight172.20 g/mol
Exact Mass172.02
IUPAC Name4,10-dioxa-3-thiatricyclo[5.2.1.02,6]decan-5-one
SMILESO=C1OSC2C3CCC(O3)C12
InChIInChI=1S/C7H8O3S/c8-7-5-3-1-2-4(9-3)6(5)11-10-7/h3-6H,1-2H2
InChIKeyDXGOERBZIYNSCI-UHFFFAOYSA-N
XLogP0.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,10-dioxa-3-thiatricyclo[5.2.1.02,6]decan-5-one?
The IUPAC name of 4,10-dioxa-3-thiatricyclo[5.2.1.02,6]decan-5-one (CID 163536299) is 4,10-dioxa-3-thiatricyclo[5.2.1.02,6]decan-5-one.
What is the SMILES notation for 4,10-dioxa-3-thiatricyclo[5.2.1.02,6]decan-5-one?
The canonical SMILES for 4,10-dioxa-3-thiatricyclo[5.2.1.02,6]decan-5-one is O=C1OSC2C3CCC(O3)C12.
What is the InChIKey of 4,10-dioxa-3-thiatricyclo[5.2.1.02,6]decan-5-one?
The InChIKey is DXGOERBZIYNSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S/c8-7-5-3-1-2-4(9-3)6(5)11-10-7/h3-6H,1-2H2.
What are the key properties of 4,10-dioxa-3-thiatricyclo[5.2.1.02,6]decan-5-one?
4,10-dioxa-3-thiatricyclo[5.2.1.02,6]decan-5-one has a molecular weight of 172.20 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dioxa-3-thiatricyclo[5.2.1.02,6]decan-5-one is sourced from PubChem (CID 163536299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).