3-(2-methylsulfanylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C10H16N2O2S — CID 6428989

IUPAC3-(2-methylsulfanylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCSCCC1NC(=O)C2CCCN2C1=O
InChIInChI=1S/C10H16N2O2S/c1-15-6-4-7-10(14)12-5-2-3-8(12)9(13)11-7/h7-8H,2-6H2,1H3,(H,11,13)
InChIKeyVFVAGPWBFWJBMN-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.23
Rot. Bonds3

About 3-(2-methylsulfanylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

3-(2-methylsulfanylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 6428989) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-(2-methylsulfanylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name3-(2-methylsulfanylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID6428989
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name3-(2-methylsulfanylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCSCCC1NC(=O)C2CCCN2C1=O
InChIInChI=1S/C10H16N2O2S/c1-15-6-4-7-10(14)12-5-2-3-8(12)9(13)11-7/h7-8H,2-6H2,1H3,(H,11,13)
InChIKeyVFVAGPWBFWJBMN-UHFFFAOYSA-N
XLogP0.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 3-(2-methylsulfanylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 6428989) is 3-(2-methylsulfanylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 3-(2-methylsulfanylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 3-(2-methylsulfanylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is CSCCC1NC(=O)C2CCCN2C1=O.
What is the InChIKey of 3-(2-methylsulfanylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is VFVAGPWBFWJBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-15-6-4-7-10(14)12-5-2-3-8(12)9(13)11-7/h7-8H,2-6H2,1H3,(H,11,13).
What are the key properties of 3-(2-methylsulfanylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
3-(2-methylsulfanylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 228.32 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 6428989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).