4-(2-methylsulfanylethyl)-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione

C12H20N2O2S — CID 18338608

IUPAC4-(2-methylsulfanylethyl)-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione
SMILESCSCCC1CNC(=O)C2CCCCC(=O)N12
InChIInChI=1S/C12H20N2O2S/c1-17-7-6-9-8-13-12(16)10-4-2-3-5-11(15)14(9)10/h9-10H,2-8H2,1H3,(H,13,16)
InChIKeyASMGMMRURWENIG-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.01
Rot. Bonds3

About 4-(2-methylsulfanylethyl)-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione

4-(2-methylsulfanylethyl)-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione (PubChem CID 18338608) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-(2-methylsulfanylethyl)-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione.

Molecular Properties

Compound Name4-(2-methylsulfanylethyl)-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione
PubChem CID18338608
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name4-(2-methylsulfanylethyl)-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione
SMILESCSCCC1CNC(=O)C2CCCCC(=O)N12
InChIInChI=1S/C12H20N2O2S/c1-17-7-6-9-8-13-12(16)10-4-2-3-5-11(15)14(9)10/h9-10H,2-8H2,1H3,(H,13,16)
InChIKeyASMGMMRURWENIG-UHFFFAOYSA-N
XLogP1.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylethyl)-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione?
The IUPAC name of 4-(2-methylsulfanylethyl)-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione (CID 18338608) is 4-(2-methylsulfanylethyl)-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione.
What is the SMILES notation for 4-(2-methylsulfanylethyl)-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione?
The canonical SMILES for 4-(2-methylsulfanylethyl)-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione is CSCCC1CNC(=O)C2CCCCC(=O)N12.
What is the InChIKey of 4-(2-methylsulfanylethyl)-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione?
The InChIKey is ASMGMMRURWENIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-17-7-6-9-8-13-12(16)10-4-2-3-5-11(15)14(9)10/h9-10H,2-8H2,1H3,(H,13,16).
What are the key properties of 4-(2-methylsulfanylethyl)-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione?
4-(2-methylsulfanylethyl)-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione has a molecular weight of 256.37 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylethyl)-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione is sourced from PubChem (CID 18338608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).