5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-thiol

C6H8O4S2 — CID 147259049

IUPAC5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-thiol
SMILESO=S1(=O)OC2C(S)C3CC1C2O3
InChIInChI=1S/C6H8O4S2/c7-12(8)3-1-2-6(11)5(10-12)4(3)9-2/h2-6,11H,1H2
InChIKeyGUIJZIGVYQLYIN-UHFFFAOYSA-N
MW208.26 g/mol
LogP-0.45
Rot. Bonds

About 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-thiol

5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-thiol (PubChem CID 147259049) has the molecular formula C6H8O4S2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-thiol.

Molecular Properties

Compound Name5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-thiol
PubChem CID147259049
Molecular FormulaC6H8O4S2
Molecular Weight208.26 g/mol
Exact Mass207.99
IUPAC Name5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-thiol
SMILESO=S1(=O)OC2C(S)C3CC1C2O3
InChIInChI=1S/C6H8O4S2/c7-12(8)3-1-2-6(11)5(10-12)4(3)9-2/h2-6,11H,1H2
InChIKeyGUIJZIGVYQLYIN-UHFFFAOYSA-N
XLogP-0.45
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-thiol 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 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-thiol?
The IUPAC name of 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-thiol (CID 147259049) is 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-thiol.
What is the SMILES notation for 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-thiol?
The canonical SMILES for 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-thiol is O=S1(=O)OC2C(S)C3CC1C2O3.
What is the InChIKey of 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-thiol?
The InChIKey is GUIJZIGVYQLYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4S2/c7-12(8)3-1-2-6(11)5(10-12)4(3)9-2/h2-6,11H,1H2.
What are the key properties of 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-thiol?
5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-thiol has a molecular weight of 208.26 g/mol, XLogP of -0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-thiol is sourced from PubChem (CID 147259049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).