3-methyl-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide

C7H14N2O2S — CID 21498582

IUPAC3-methyl-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC1CNC2CS(=O)(=O)CC2N1
InChIInChI=1S/C7H14N2O2S/c1-5-2-8-6-3-12(10,11)4-7(6)9-5/h5-9H,2-4H2,1H3
InChIKeyXLFIWHHLLKISAB-UHFFFAOYSA-N
MW190.27 g/mol
LogP-1.27
Rot. Bonds

About 3-methyl-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide

3-methyl-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 21498582) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is 3-methyl-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name3-methyl-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID21498582
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC Name3-methyl-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC1CNC2CS(=O)(=O)CC2N1
InChIInChI=1S/C7H14N2O2S/c1-5-2-8-6-3-12(10,11)4-7(6)9-5/h5-9H,2-4H2,1H3
InChIKeyXLFIWHHLLKISAB-UHFFFAOYSA-N
XLogP-1.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of 3-methyl-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 21498582) is 3-methyl-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for 3-methyl-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for 3-methyl-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide is CC1CNC2CS(=O)(=O)CC2N1.
What is the InChIKey of 3-methyl-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is XLFIWHHLLKISAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S/c1-5-2-8-6-3-12(10,11)4-7(6)9-5/h5-9H,2-4H2,1H3.
What are the key properties of 3-methyl-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide?
3-methyl-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 190.27 g/mol, XLogP of -1.27, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 21498582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).