8-oxa-3,4-dithiabicyclo[5.2.1]decan-9-one

C7H10O2S2 — CID 18964255

IUPAC8-oxa-3,4-dithiabicyclo[5.2.1]decan-9-one
SMILESO=C1OC2CCSSCC1C2
InChIInChI=1S/C7H10O2S2/c8-7-5-3-6(9-7)1-2-10-11-4-5/h5-6H,1-4H2
InChIKeyOWLVMSKEAXUBFJ-UHFFFAOYSA-N
MW190.29 g/mol
LogP1.70
Rot. Bonds

About 8-oxa-3,4-dithiabicyclo[5.2.1]decan-9-one

8-oxa-3,4-dithiabicyclo[5.2.1]decan-9-one (PubChem CID 18964255) has the molecular formula C7H10O2S2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 8-oxa-3,4-dithiabicyclo[5.2.1]decan-9-one.

Molecular Properties

Compound Name8-oxa-3,4-dithiabicyclo[5.2.1]decan-9-one
PubChem CID18964255
Molecular FormulaC7H10O2S2
Molecular Weight190.29 g/mol
Exact Mass190.01
IUPAC Name8-oxa-3,4-dithiabicyclo[5.2.1]decan-9-one
SMILESO=C1OC2CCSSCC1C2
InChIInChI=1S/C7H10O2S2/c8-7-5-3-6(9-7)1-2-10-11-4-5/h5-6H,1-4H2
InChIKeyOWLVMSKEAXUBFJ-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-oxa-3,4-dithiabicyclo[5.2.1]decan-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-oxa-3,4-dithiabicyclo[5.2.1]decan-9-one?
The IUPAC name of 8-oxa-3,4-dithiabicyclo[5.2.1]decan-9-one (CID 18964255) is 8-oxa-3,4-dithiabicyclo[5.2.1]decan-9-one.
What is the SMILES notation for 8-oxa-3,4-dithiabicyclo[5.2.1]decan-9-one?
The canonical SMILES for 8-oxa-3,4-dithiabicyclo[5.2.1]decan-9-one is O=C1OC2CCSSCC1C2.
What is the InChIKey of 8-oxa-3,4-dithiabicyclo[5.2.1]decan-9-one?
The InChIKey is OWLVMSKEAXUBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S2/c8-7-5-3-6(9-7)1-2-10-11-4-5/h5-6H,1-4H2.
What are the key properties of 8-oxa-3,4-dithiabicyclo[5.2.1]decan-9-one?
8-oxa-3,4-dithiabicyclo[5.2.1]decan-9-one has a molecular weight of 190.29 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-3,4-dithiabicyclo[5.2.1]decan-9-one is sourced from PubChem (CID 18964255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).