(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-methylsulfanylphenyl)methanone

C13H15NO3S2 — CID 122245302

IUPAC(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2CC3CC2CS3(=O)=O)cc1
InChIInChI=1S/C13H15NO3S2/c1-18-11-4-2-9(3-5-11)13(15)14-7-12-6-10(14)8-19(12,16)17/h2-5,10,12H,6-8H2,1H3
InChIKeyQLPOLUVYFHBVEN-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.42
Rot. Bonds2

About (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-methylsulfanylphenyl)methanone

(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-methylsulfanylphenyl)methanone (PubChem CID 122245302) has the molecular formula C13H15NO3S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-methylsulfanylphenyl)methanone
PubChem CID122245302
Molecular FormulaC13H15NO3S2
Molecular Weight297.40 g/mol
Exact Mass297.05
IUPAC Name(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2CC3CC2CS3(=O)=O)cc1
InChIInChI=1S/C13H15NO3S2/c1-18-11-4-2-9(3-5-11)13(15)14-7-12-6-10(14)8-19(12,16)17/h2-5,10,12H,6-8H2,1H3
InChIKeyQLPOLUVYFHBVEN-UHFFFAOYSA-N
XLogP1.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-methylsulfanylphenyl)methanone?
The IUPAC name of (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-methylsulfanylphenyl)methanone (CID 122245302) is (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)N2CC3CC2CS3(=O)=O)cc1.
What is the InChIKey of (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-methylsulfanylphenyl)methanone?
The InChIKey is QLPOLUVYFHBVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S2/c1-18-11-4-2-9(3-5-11)13(15)14-7-12-6-10(14)8-19(12,16)17/h2-5,10,12H,6-8H2,1H3.
What are the key properties of (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-methylsulfanylphenyl)methanone?
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-methylsulfanylphenyl)methanone has a molecular weight of 297.40 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 122245302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).