(6-methylpyrazin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone

C14H18N2O2S — CID 171950643

IUPAC(6-methylpyrazin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCc1cncc(C(=O)C2CC3CCCC(C2)S3=O)n1
InChIInChI=1S/C14H18N2O2S/c1-9-7-15-8-13(16-9)14(17)10-5-11-3-2-4-12(6-10)19(11)18/h7-8,10-12H,2-6H2,1H3
InChIKeySTHDFNATRNSKOH-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.05
Rot. Bonds2

About (6-methylpyrazin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone

(6-methylpyrazin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171950643) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is (6-methylpyrazin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(6-methylpyrazin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171950643
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name(6-methylpyrazin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCc1cncc(C(=O)C2CC3CCCC(C2)S3=O)n1
InChIInChI=1S/C14H18N2O2S/c1-9-7-15-8-13(16-9)14(17)10-5-11-3-2-4-12(6-10)19(11)18/h7-8,10-12H,2-6H2,1H3
InChIKeySTHDFNATRNSKOH-UHFFFAOYSA-N
XLogP2.05
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-methylpyrazin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of (6-methylpyrazin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171950643) is (6-methylpyrazin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for (6-methylpyrazin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for (6-methylpyrazin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is Cc1cncc(C(=O)C2CC3CCCC(C2)S3=O)n1.
What is the InChIKey of (6-methylpyrazin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is STHDFNATRNSKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-9-7-15-8-13(16-9)14(17)10-5-11-3-2-4-12(6-10)19(11)18/h7-8,10-12H,2-6H2,1H3.
What are the key properties of (6-methylpyrazin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
(6-methylpyrazin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 278.38 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylpyrazin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171950643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).