(5aR,8S)-8-(2-methylpropyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione

C11H18N2O4S2 — CID 51359596

IUPAC(5aR,8S)-8-(2-methylpropyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2CSCCS(=O)(=O)N2C1=O
InChIInChI=1S/C11H18N2O4S2/c1-7(2)5-8-11(15)13-9(10(14)12-8)6-18-3-4-19(13,16)17/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m0/s1
InChIKeyOUVOVJRNDROAGU-IUCAKERBSA-N
MW306.41 g/mol
LogP-0.20
Rot. Bonds2

About (5aR,8S)-8-(2-methylpropyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione

(5aR,8S)-8-(2-methylpropyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione (PubChem CID 51359596) has the molecular formula C11H18N2O4S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (5aR,8S)-8-(2-methylpropyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione.

Molecular Properties

Compound Name(5aR,8S)-8-(2-methylpropyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
PubChem CID51359596
Molecular FormulaC11H18N2O4S2
Molecular Weight306.41 g/mol
Exact Mass306.07
IUPAC Name(5aR,8S)-8-(2-methylpropyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2CSCCS(=O)(=O)N2C1=O
InChIInChI=1S/C11H18N2O4S2/c1-7(2)5-8-11(15)13-9(10(14)12-8)6-18-3-4-19(13,16)17/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m0/s1
InChIKeyOUVOVJRNDROAGU-IUCAKERBSA-N
XLogP-0.20
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5aR,8S)-8-(2-methylpropyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,8S)-8-(2-methylpropyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione?
The IUPAC name of (5aR,8S)-8-(2-methylpropyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione (CID 51359596) is (5aR,8S)-8-(2-methylpropyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione.
What is the SMILES notation for (5aR,8S)-8-(2-methylpropyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione?
The canonical SMILES for (5aR,8S)-8-(2-methylpropyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione is CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCS(=O)(=O)N2C1=O.
What is the InChIKey of (5aR,8S)-8-(2-methylpropyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione?
The InChIKey is OUVOVJRNDROAGU-IUCAKERBSA-N. The full InChI is InChI=1S/C11H18N2O4S2/c1-7(2)5-8-11(15)13-9(10(14)12-8)6-18-3-4-19(13,16)17/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m0/s1.
What are the key properties of (5aR,8S)-8-(2-methylpropyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione?
(5aR,8S)-8-(2-methylpropyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione has a molecular weight of 306.41 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8S)-8-(2-methylpropyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione is sourced from PubChem (CID 51359596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).