3-methyl-2-(thiolan-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C13H20N2O2S — CID 80587069

IUPAC3-methyl-2-(thiolan-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC1C(=O)N2CCCC2C(=O)N1CC1CCCS1
InChIInChI=1S/C13H20N2O2S/c1-9-12(16)14-6-2-5-11(14)13(17)15(9)8-10-4-3-7-18-10/h9-11H,2-8H2,1H3
InChIKeyPTLKVCLYOFCSIW-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.10
Rot. Bonds2

About 3-methyl-2-(thiolan-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

3-methyl-2-(thiolan-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 80587069) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-methyl-2-(thiolan-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name3-methyl-2-(thiolan-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID80587069
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-methyl-2-(thiolan-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC1C(=O)N2CCCC2C(=O)N1CC1CCCS1
InChIInChI=1S/C13H20N2O2S/c1-9-12(16)14-6-2-5-11(14)13(17)15(9)8-10-4-3-7-18-10/h9-11H,2-8H2,1H3
InChIKeyPTLKVCLYOFCSIW-UHFFFAOYSA-N
XLogP1.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(oxan-4-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 115824999
2-(thian-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 80611986
2-(2,2-dicyclopropylethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79925885
3-tert-butyl-6-methyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione
CID 80586968
2-hexyl-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944085
2-(2,2-dimethylbutyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 103465395
6-methyl-3-(2-methylpropyl)-1-(thiolan-2-ylmethyl)piperazine-2,5-dione
CID 80586725
7-methyl-3-(methylamino)-1-(thiolan-2-ylmethyl)azepan-2-one
CID 22985312
2-[(4-chlorophenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944263
2-[(4-ethylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 106900870
3-methyl-2-(thiolan-3-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 103065099
3-(methylamino)-1-(thiolan-2-ylmethyl)pyrrolidin-2-one
CID 80585255

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(thiolan-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 3-methyl-2-(thiolan-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 80587069) is 3-methyl-2-(thiolan-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 3-methyl-2-(thiolan-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 3-methyl-2-(thiolan-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is CC1C(=O)N2CCCC2C(=O)N1CC1CCCS1.
What is the InChIKey of 3-methyl-2-(thiolan-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is PTLKVCLYOFCSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-12(16)14-6-2-5-11(14)13(17)15(9)8-10-4-3-7-18-10/h9-11H,2-8H2,1H3.
What are the key properties of 3-methyl-2-(thiolan-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
3-methyl-2-(thiolan-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 268.38 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(thiolan-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 80587069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).