(3R,8aS)-3-(tert-butylsulfanylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C12H20N2O2S — CID 58843274

IUPAC(3R,8aS)-3-(tert-butylsulfanylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)(C)SC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)17-7-8-11(16)14-6-4-5-9(14)10(15)13-8/h8-9H,4-7H2,1-3H3,(H,13,15)/t8-,9-/m0/s1
InChIKeyLDUBWSIVHANZFZ-IUCAKERBSA-N
MW256.37 g/mol
LogP1.01
Rot. Bonds2

About (3R,8aS)-3-(tert-butylsulfanylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3R,8aS)-3-(tert-butylsulfanylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 58843274) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is (3R,8aS)-3-(tert-butylsulfanylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3R,8aS)-3-(tert-butylsulfanylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID58843274
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name(3R,8aS)-3-(tert-butylsulfanylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)(C)SC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)17-7-8-11(16)14-6-4-5-9(14)10(15)13-8/h8-9H,4-7H2,1-3H3,(H,13,15)/t8-,9-/m0/s1
InChIKeyLDUBWSIVHANZFZ-IUCAKERBSA-N
XLogP1.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-3-(tert-butylsulfanylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3R,8aS)-3-(tert-butylsulfanylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 58843274) is (3R,8aS)-3-(tert-butylsulfanylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3R,8aS)-3-(tert-butylsulfanylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3R,8aS)-3-(tert-butylsulfanylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is CC(C)(C)SC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3R,8aS)-3-(tert-butylsulfanylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is LDUBWSIVHANZFZ-IUCAKERBSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-12(2,3)17-7-8-11(16)14-6-4-5-9(14)10(15)13-8/h8-9H,4-7H2,1-3H3,(H,13,15)/t8-,9-/m0/s1.
What are the key properties of (3R,8aS)-3-(tert-butylsulfanylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3R,8aS)-3-(tert-butylsulfanylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 256.37 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-3-(tert-butylsulfanylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 58843274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).