3-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C13H19F3N2O2S — CID 106433116

IUPAC3-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)C1C(=O)N2CCCC2C(=O)N1CCSC(F)(F)F
InChIInChI=1S/C13H19F3N2O2S/c1-8(2)10-12(20)17-5-3-4-9(17)11(19)18(10)6-7-21-13(14,15)16/h8-10H,3-7H2,1-2H3
InChIKeyWRIUJXVAXOFRLV-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.10
Rot. Bonds4

About 3-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

3-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 106433116) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 3-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name3-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID106433116
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC Name3-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)C1C(=O)N2CCCC2C(=O)N1CCSC(F)(F)F
InChIInChI=1S/C13H19F3N2O2S/c1-8(2)10-12(20)17-5-3-4-9(17)11(19)18(10)6-7-21-13(14,15)16/h8-10H,3-7H2,1-2H3
InChIKeyWRIUJXVAXOFRLV-UHFFFAOYSA-N
XLogP2.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 3-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 106433116) is 3-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 3-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 3-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is CC(C)C1C(=O)N2CCCC2C(=O)N1CCSC(F)(F)F.
What is the InChIKey of 3-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is WRIUJXVAXOFRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c1-8(2)10-12(20)17-5-3-4-9(17)11(19)18(10)6-7-21-13(14,15)16/h8-10H,3-7H2,1-2H3.
What are the key properties of 3-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
3-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 324.37 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 106433116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).