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

C12H18N2O2S — CID 107298546

IUPAC2-(thiolan-3-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CCCN2C(=O)CN1CC1CCSC1
InChIInChI=1S/C12H18N2O2S/c15-11-7-13(6-9-3-5-17-8-9)12(16)10-2-1-4-14(10)11/h9-10H,1-8H2
InChIKeyOUFPVCYXJNQJEA-UHFFFAOYSA-N
MW254.35 g/mol
LogP0.57
Rot. Bonds2

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

2-(thiolan-3-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 107298546) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-(thiolan-3-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-(thiolan-3-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID107298546
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-(thiolan-3-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CCCN2C(=O)CN1CC1CCSC1
InChIInChI=1S/C12H18N2O2S/c15-11-7-13(6-9-3-5-17-8-9)12(16)10-2-1-4-14(10)11/h9-10H,1-8H2
InChIKeyOUFPVCYXJNQJEA-UHFFFAOYSA-N
XLogP0.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-3-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-(thiolan-3-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 107298546) is 2-(thiolan-3-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-(thiolan-3-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-(thiolan-3-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is O=C1C2CCCN2C(=O)CN1CC1CCSC1.
What is the InChIKey of 2-(thiolan-3-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is OUFPVCYXJNQJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c15-11-7-13(6-9-3-5-17-8-9)12(16)10-2-1-4-14(10)11/h9-10H,1-8H2.
What are the key properties of 2-(thiolan-3-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
2-(thiolan-3-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 254.35 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-3-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 107298546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).