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

C13H20N2O2S — CID 80611986

IUPAC2-(thian-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CCCN2C(=O)CN1CC1CCCCS1
InChIInChI=1S/C13H20N2O2S/c16-12-9-14(8-10-4-1-2-7-18-10)13(17)11-5-3-6-15(11)12/h10-11H,1-9H2
InChIKeyWXQLOBCSTGTWST-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.11
Rot. Bonds2

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

2-(thian-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 80611986) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(thian-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-(thian-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID80611986
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-(thian-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CCCN2C(=O)CN1CC1CCCCS1
InChIInChI=1S/C13H20N2O2S/c16-12-9-14(8-10-4-1-2-7-18-10)13(17)11-5-3-6-15(11)12/h10-11H,1-9H2
InChIKeyWXQLOBCSTGTWST-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(thian-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

2-(thiolan-3-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 107298546
2-(piperidin-4-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79941253
2-(oxan-4-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 113252427
2-(2-cyclopentyl-2-oxoethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 113448954
3-methyl-2-(thiolan-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 80587069
2-[(2-methylcyclohexyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929325
2-(2-hydroxyethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 115825034
2-[2-(chloromethyl)prop-2-enyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 103065830
2-[(1,1-dioxothiolan-3-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944638
2-[(2R)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 103935423
3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanamide
CID 79938669
2-(2-cyclohexylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929577

Frequently Asked Questions

What is the IUPAC name of 2-(thian-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-(thian-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 80611986) is 2-(thian-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-(thian-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-(thian-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is O=C1C2CCCN2C(=O)CN1CC1CCCCS1.
What is the InChIKey of 2-(thian-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is WXQLOBCSTGTWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c16-12-9-14(8-10-4-1-2-7-18-10)13(17)11-5-3-6-15(11)12/h10-11H,1-9H2.
What are the key properties of 2-(thian-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
2-(thian-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 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 80611986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).