(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-pyrazin-2-ylmethanone

C13H16N2O3S — CID 171937495

IUPAC(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C13H16N2O3S/c16-13(12-8-14-4-5-15-12)9-6-10-2-1-3-11(7-9)19(10,17)18/h4-5,8-11H,1-3,6-7H2
InChIKeyBUSAPZUIUCNIAD-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.41
Rot. Bonds2

About (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-pyrazin-2-ylmethanone

(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-pyrazin-2-ylmethanone (PubChem CID 171937495) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-pyrazin-2-ylmethanone
PubChem CID171937495
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C13H16N2O3S/c16-13(12-8-14-4-5-15-12)9-6-10-2-1-3-11(7-9)19(10,17)18/h4-5,8-11H,1-3,6-7H2
InChIKeyBUSAPZUIUCNIAD-UHFFFAOYSA-N
XLogP1.41
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(5-fluoro-2-pyridinyl)methanone
CID 171950495
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-a]pyrazin-3-ylmethanone
CID 171945553
(4-methylcyclohexyl)-pyrazin-2-ylmethanone
CID 63969012
(4,4-dimethylcyclohexyl)-pyrazin-2-ylmethanone
CID 65390403
pyrazin-2-yl(thiolan-3-yl)methanone
CID 105101277
pyrazin-2-yl(pyrrolidin-3-yl)methanone
CID 116568351
6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)pyridine-3-carbonitrile
CID 171943960
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-a]pyrimidin-3-ylmethanone
CID 171945528
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone
CID 171937559
[2-(aminomethyl)cyclohexyl]-pyrazin-2-ylmethanone
CID 116584640
pyrazin-2-yl-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 114973069
2-cyclopentyl-1-pyrazin-2-ylethanone
CID 62622099

Frequently Asked Questions

What is the IUPAC name of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-pyrazin-2-ylmethanone?
The IUPAC name of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-pyrazin-2-ylmethanone (CID 171937495) is (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-pyrazin-2-ylmethanone.
What is the SMILES notation for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-pyrazin-2-ylmethanone?
The canonical SMILES for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-pyrazin-2-ylmethanone is O=C(c1cnccn1)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-pyrazin-2-ylmethanone?
The InChIKey is BUSAPZUIUCNIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c16-13(12-8-14-4-5-15-12)9-6-10-2-1-3-11(7-9)19(10,17)18/h4-5,8-11H,1-3,6-7H2.
What are the key properties of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-pyrazin-2-ylmethanone?
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-pyrazin-2-ylmethanone has a molecular weight of 280.35 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-pyrazin-2-ylmethanone is sourced from PubChem (CID 171937495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).