(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone

C12H16N2O3S — CID 171937559

IUPAC(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)C2CC3CCC(C2)S3(=O)=O)n1
InChIInChI=1S/C12H16N2O3S/c1-14-5-4-11(13-14)12(15)8-6-9-2-3-10(7-8)18(9,16)17/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyOEOGIIPERVSUJF-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.96
Rot. Bonds2

About (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone (PubChem CID 171937559) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone
PubChem CID171937559
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)C2CC3CCC(C2)S3(=O)=O)n1
InChIInChI=1S/C12H16N2O3S/c1-14-5-4-11(13-14)12(15)8-6-9-2-3-10(7-8)18(9,16)17/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyOEOGIIPERVSUJF-UHFFFAOYSA-N
XLogP0.96
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone with MolForge

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Related Compounds

(1,1-dioxothiolan-3-yl)-(1-methylpyrazol-3-yl)methanone
CID 103130501
(1-methylpyrazol-3-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
CID 103133856
benzyl 3-(1-methylpyrazole-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937565
(5-methyloxolan-2-yl)-(1-methylpyrazol-3-yl)methanone
CID 103133785
9H-fluoren-9-ylmethyl 3-(1-methylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937553
(1-methylpyrazol-3-yl)-piperidin-1-ylmethanone
CID 19577577
2-cyclopentyl-1-(1-methylpyrazol-3-yl)ethanone
CID 65195587
(1-methylpyrazol-3-yl)-(2-phenylcyclopropyl)methanone
CID 116517051
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(5-fluoro-2-pyridinyl)methanone
CID 171950495
tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
CID 107092126
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2,3,4,5,6-pentafluorophenyl)methanone
CID 171949743
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-pyrazol-1-ylphenyl)methanone
CID 171948693

Frequently Asked Questions

What is the IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone (CID 171937559) is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone is Cn1ccc(C(=O)C2CC3CCC(C2)S3(=O)=O)n1.
What is the InChIKey of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone?
The InChIKey is OEOGIIPERVSUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-14-5-4-11(13-14)12(15)8-6-9-2-3-10(7-8)18(9,16)17/h4-5,8-10H,2-3,6-7H2,1H3.
What are the key properties of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone?
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone has a molecular weight of 268.34 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 171937559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).