(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide

C6H12N2O2S — CID 7454202

IUPAC(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESO=S1(=O)C[C@@H]2NCCN[C@@H]2C1
InChIInChI=1S/C6H12N2O2S/c9-11(10)3-5-6(4-11)8-2-1-7-5/h5-8H,1-4H2/t5-,6+
InChIKeyXBPSKZNDAZYXNY-OLQVQODUSA-N
MW176.24 g/mol
LogP-1.66
Rot. Bonds

About (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 7454202) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID7454202
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Name(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESO=S1(=O)C[C@@H]2NCCN[C@@H]2C1
InChIInChI=1S/C6H12N2O2S/c9-11(10)3-5-6(4-11)8-2-1-7-5/h5-8H,1-4H2/t5-,6+
InChIKeyXBPSKZNDAZYXNY-OLQVQODUSA-N
XLogP-1.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-1.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 7454202) is (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide is O=S1(=O)C[C@@H]2NCCN[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is XBPSKZNDAZYXNY-OLQVQODUSA-N. The full InChI is InChI=1S/C6H12N2O2S/c9-11(10)3-5-6(4-11)8-2-1-7-5/h5-8H,1-4H2/t5-,6+.
What are the key properties of (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 176.24 g/mol, XLogP of -1.66, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 7454202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).