3-(2-methylphenyl)-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one

C12H13NO3S — CID 84804073

IUPAC3-(2-methylphenyl)-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one
SMILESCc1ccccc1N1CC2CC(C1=O)S2(=O)=O
InChIInChI=1S/C12H13NO3S/c1-8-4-2-3-5-10(8)13-7-9-6-11(12(13)14)17(9,15)16/h2-5,9,11H,6-7H2,1H3
InChIKeyADRKFBBSZFRVOA-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.90
Rot. Bonds1

About 3-(2-methylphenyl)-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one

3-(2-methylphenyl)-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one (PubChem CID 84804073) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-(2-methylphenyl)-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one
PubChem CID84804073
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name3-(2-methylphenyl)-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one
SMILESCc1ccccc1N1CC2CC(C1=O)S2(=O)=O
InChIInChI=1S/C12H13NO3S/c1-8-4-2-3-5-10(8)13-7-9-6-11(12(13)14)17(9,15)16/h2-5,9,11H,6-7H2,1H3
InChIKeyADRKFBBSZFRVOA-UHFFFAOYSA-N
XLogP0.90
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(1-aminocyclopropyl)phenyl]-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one
CID 84815001
3-(2-methylphenyl)-3,6-diazabicyclo[3.1.1]heptan-2-one
CID 84776854
3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009778
(1S,2R,6S,7R,8R,9S)-8,9-dibromo-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11880362
4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 3111626
5-(2-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
CID 84777238
5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 155579307
2-(2-methylphenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79930292
3-acetyl-1-(2-methylphenyl)pyrrolidine-2,4-dione
CID 67764530
(1R,2S,6R,7R)-4-(2-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 18554840
1-(2-methylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 17080667
1-(2-methylphenyl)azepane-2,4-dione
CID 139237469

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one?
The IUPAC name of 3-(2-methylphenyl)-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one (CID 84804073) is 3-(2-methylphenyl)-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for 3-(2-methylphenyl)-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one?
The canonical SMILES for 3-(2-methylphenyl)-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one is Cc1ccccc1N1CC2CC(C1=O)S2(=O)=O.
What is the InChIKey of 3-(2-methylphenyl)-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one?
The InChIKey is ADRKFBBSZFRVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-8-4-2-3-5-10(8)13-7-9-6-11(12(13)14)17(9,15)16/h2-5,9,11H,6-7H2,1H3.
What are the key properties of 3-(2-methylphenyl)-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one?
3-(2-methylphenyl)-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one has a molecular weight of 251.31 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 84804073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).