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

C8H10N2O4S — CID 10443832

IUPAC(1S,2R,6R,7R)-9-amino-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
SMILESNN1C(=O)[C@@H]2[C@H]3CCS(=O)(=O)[C@H]3[C@@H]2C1=O
InChIInChI=1S/C8H10N2O4S/c9-10-7(11)4-3-1-2-15(13,14)6(3)5(4)8(10)12/h3-6H,1-2,9H2/t3-,4-,5-,6-/m1/s1
InChIKeyURUIGLOTEDIVHV-KVTDHHQDSA-N
MW230.25 g/mol
LogP-1.72
Rot. Bonds

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

(1S,2R,6R,7R)-9-amino-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione (PubChem CID 10443832) has the molecular formula C8H10N2O4S and a molecular weight of 230.25 g/mol. Its IUPAC name is (1S,2R,6R,7R)-9-amino-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione.

Molecular Properties

Compound Name(1S,2R,6R,7R)-9-amino-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
PubChem CID10443832
Molecular FormulaC8H10N2O4S
Molecular Weight230.25 g/mol
Exact Mass230.04
IUPAC Name(1S,2R,6R,7R)-9-amino-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
SMILESNN1C(=O)[C@@H]2[C@H]3CCS(=O)(=O)[C@H]3[C@@H]2C1=O
InChIInChI=1S/C8H10N2O4S/c9-10-7(11)4-3-1-2-15(13,14)6(3)5(4)8(10)12/h3-6H,1-2,9H2/t3-,4-,5-,6-/m1/s1
InChIKeyURUIGLOTEDIVHV-KVTDHHQDSA-N
XLogP-1.72
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 5-1.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6R,7R)-3,3-dioxo-3lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
CID 10059120
(1S,2R,6R,7R)-9-methyl-3,3-dioxo-3lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
CID 10242915
4,4-Dioxo-4lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
CID 12570924

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R)-9-amino-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
The IUPAC name of (1S,2R,6R,7R)-9-amino-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione (CID 10443832) is (1S,2R,6R,7R)-9-amino-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)-9-amino-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
The canonical SMILES for (1S,2R,6R,7R)-9-amino-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione is NN1C(=O)[C@@H]2[C@H]3CCS(=O)(=O)[C@H]3[C@@H]2C1=O.
What is the InChIKey of (1S,2R,6R,7R)-9-amino-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
The InChIKey is URUIGLOTEDIVHV-KVTDHHQDSA-N. The full InChI is InChI=1S/C8H10N2O4S/c9-10-7(11)4-3-1-2-15(13,14)6(3)5(4)8(10)12/h3-6H,1-2,9H2/t3-,4-,5-,6-/m1/s1.
What are the key properties of (1S,2R,6R,7R)-9-amino-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
(1S,2R,6R,7R)-9-amino-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione has a molecular weight of 230.25 g/mol, XLogP of -1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R)-9-amino-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione is sourced from PubChem (CID 10443832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).