9-methyl-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione

C9H11NO4S — CID 10657019

IUPAC9-methyl-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
SMILESCN1C(=O)C2C3CS(=O)(=O)CC3C2C1=O
InChIInChI=1S/C9H11NO4S/c1-10-8(11)6-4-2-15(13,14)3-5(4)7(6)9(10)12/h4-7H,2-3H2,1H3
InChIKeyPHAJLGUYNRAZDA-UHFFFAOYSA-N
MW229.26 g/mol
LogP-1.11
Rot. Bonds

About 9-methyl-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione

9-methyl-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione (PubChem CID 10657019) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 9-methyl-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione.

Molecular Properties

Compound Name9-methyl-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
PubChem CID10657019
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name9-methyl-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
SMILESCN1C(=O)C2C3CS(=O)(=O)CC3C2C1=O
InChIInChI=1S/C9H11NO4S/c1-10-8(11)6-4-2-15(13,14)3-5(4)7(6)9(10)12/h4-7H,2-3H2,1H3
InChIKeyPHAJLGUYNRAZDA-UHFFFAOYSA-N
XLogP-1.11
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 ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
The IUPAC name of 9-methyl-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione (CID 10657019) is 9-methyl-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione.
What is the SMILES notation for 9-methyl-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
The canonical SMILES for 9-methyl-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione is CN1C(=O)C2C3CS(=O)(=O)CC3C2C1=O.
What is the InChIKey of 9-methyl-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
The InChIKey is PHAJLGUYNRAZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-10-8(11)6-4-2-15(13,14)3-5(4)7(6)9(10)12/h4-7H,2-3H2,1H3.
What are the key properties of 9-methyl-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione?
9-methyl-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione has a molecular weight of 229.26 g/mol, XLogP of -1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4,4-dioxo-4λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione is sourced from PubChem (CID 10657019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).