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

C9H11NO4S — CID 10242915

IUPAC(1S,2R,6R,7R)-9-methyl-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
SMILESCN1C(=O)[C@@H]2[C@H]3CCS(=O)(=O)[C@H]3[C@@H]2C1=O
InChIInChI=1S/C9H11NO4S/c1-10-8(11)5-4-2-3-15(13,14)7(4)6(5)9(10)12/h4-7H,2-3H2,1H3/t4-,5-,6-,7-/m1/s1
InChIKeyKUWSUNUNVPAKEW-DBRKOABJSA-N
MW229.26 g/mol
LogP-0.97
Rot. Bonds

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

(1S,2R,6R,7R)-9-methyl-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione (PubChem CID 10242915) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is (1S,2R,6R,7R)-9-methyl-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-methyl-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
PubChem CID10242915
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name(1S,2R,6R,7R)-9-methyl-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
SMILESCN1C(=O)[C@@H]2[C@H]3CCS(=O)(=O)[C@H]3[C@@H]2C1=O
InChIInChI=1S/C9H11NO4S/c1-10-8(11)5-4-2-3-15(13,14)7(4)6(5)9(10)12/h4-7H,2-3H2,1H3/t4-,5-,6-,7-/m1/s1
InChIKeyKUWSUNUNVPAKEW-DBRKOABJSA-N
XLogP-0.97
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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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-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
5-(4-bromobutyl)tetrahydro-1H-thieno-[3',4':3,4]cyclobuta[1,2-c]pyrrole-4,6(3H,5H)dione 2,2-dioxide
CID 67922674
9-Methyl-4,4-dioxo-4lambda6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
CID 10657019

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R)-9-methyl-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-methyl-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione (CID 10242915) is (1S,2R,6R,7R)-9-methyl-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-methyl-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-methyl-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione is CN1C(=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-methyl-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
The InChIKey is KUWSUNUNVPAKEW-DBRKOABJSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-10-8(11)5-4-2-3-15(13,14)7(4)6(5)9(10)12/h4-7H,2-3H2,1H3/t4-,5-,6-,7-/m1/s1.
What are the key properties of (1S,2R,6R,7R)-9-methyl-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
(1S,2R,6R,7R)-9-methyl-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione has a molecular weight of 229.26 g/mol, XLogP of -0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R)-9-methyl-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione is sourced from PubChem (CID 10242915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).