3-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)thiolane 1,1-dioxide

C13H24N2O2S — CID 115824911

IUPAC3-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)thiolane 1,1-dioxide
SMILESCCC1CN2CCCC2CN1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24N2O2S/c1-2-11-8-14-6-3-4-12(14)9-15(11)13-5-7-18(16,17)10-13/h11-13H,2-10H2,1H3
InChIKeyWASMZKJHPHQJCC-UHFFFAOYSA-N
MW272.41 g/mol
LogP0.73
Rot. Bonds2

About 3-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)thiolane 1,1-dioxide

3-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)thiolane 1,1-dioxide (PubChem CID 115824911) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 3-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)thiolane 1,1-dioxide
PubChem CID115824911
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name3-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)thiolane 1,1-dioxide
SMILESCCC1CN2CCCC2CN1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24N2O2S/c1-2-11-8-14-6-3-4-12(14)9-15(11)13-5-7-18(16,17)10-13/h11-13H,2-10H2,1H3
InChIKeyWASMZKJHPHQJCC-UHFFFAOYSA-N
XLogP0.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)thiolane 1,1-dioxide (CID 115824911) is 3-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)thiolane 1,1-dioxide is CCC1CN2CCCC2CN1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)thiolane 1,1-dioxide?
The InChIKey is WASMZKJHPHQJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-2-11-8-14-6-3-4-12(14)9-15(11)13-5-7-18(16,17)10-13/h11-13H,2-10H2,1H3.
What are the key properties of 3-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)thiolane 1,1-dioxide?
3-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)thiolane 1,1-dioxide has a molecular weight of 272.41 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 115824911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).