(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione

C8H9NO4S — CID 10059120

IUPAC(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
SMILESO=C1NC(=O)[C@@H]2[C@H]1[C@H]1CCS(=O)(=O)[C@H]12
InChIInChI=1S/C8H9NO4S/c10-7-4-3-1-2-14(12,13)6(3)5(4)8(11)9-7/h3-6H,1-2H2,(H,9,10,11)/t3-,4-,5-,6-/m1/s1
InChIKeyYWJZZRLYDAWVEP-KVTDHHQDSA-N
MW215.23 g/mol
LogP-1.31
Rot. Bonds

About (1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione

(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione (PubChem CID 10059120) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is (1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione.

Molecular Properties

Compound Name(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
PubChem CID10059120
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
SMILESO=C1NC(=O)[C@@H]2[C@H]1[C@H]1CCS(=O)(=O)[C@H]12
InChIInChI=1S/C8H9NO4S/c10-7-4-3-1-2-14(12,13)6(3)5(4)8(11)9-7/h3-6H,1-2H2,(H,9,10,11)/t3-,4-,5-,6-/m1/s1
InChIKeyYWJZZRLYDAWVEP-KVTDHHQDSA-N
XLogP-1.31
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 5-1.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione with MolForge

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

Launch Full Analysis

Related Compounds

(1S,2R,6R,7R)-9-methyl-3,3-dioxo-3lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
CID 10242915
(1S,2R,6R,7R)-9-amino-3,3-dioxo-3lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
CID 10443832
4,4-Dioxo-4lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
CID 12570924
9-Methyl-4,4-dioxo-4lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
CID 10657019
3-(1,1-Dioxothiolan-3-yl)pyrrolidine-2,5-dione
CID 64435069
3-(1,1-Dioxothian-3-yl)pyrrolidine-2,5-dione
CID 64435694

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
The IUPAC name of (1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione (CID 10059120) is (1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione.
What is the SMILES notation for (1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
The canonical SMILES for (1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione is O=C1NC(=O)[C@@H]2[C@H]1[C@H]1CCS(=O)(=O)[C@H]12.
What is the InChIKey of (1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
The InChIKey is YWJZZRLYDAWVEP-KVTDHHQDSA-N. The full InChI is InChI=1S/C8H9NO4S/c10-7-4-3-1-2-14(12,13)6(3)5(4)8(11)9-7/h3-6H,1-2H2,(H,9,10,11)/t3-,4-,5-,6-/m1/s1.
What are the key properties of (1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
(1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione has a molecular weight of 215.23 g/mol, XLogP of -1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R)-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione is sourced from PubChem (CID 10059120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).