1,1-dioxo-8-propan-2-yl-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione

C10H16N2O4S2 — CID 75632454

IUPAC1,1-dioxo-8-propan-2-yl-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
SMILESCC(C)C1NC(=O)C2CSCCS(=O)(=O)N2C1=O
InChIInChI=1S/C10H16N2O4S2/c1-6(2)8-10(14)12-7(9(13)11-8)5-17-3-4-18(12,15)16/h6-8H,3-5H2,1-2H3,(H,11,13)
InChIKeyPRAABKKIHHPSSV-UHFFFAOYSA-N
MW292.38 g/mol
LogP-0.59
Rot. Bonds1

About 1,1-dioxo-8-propan-2-yl-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione

1,1-dioxo-8-propan-2-yl-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione (PubChem CID 75632454) has the molecular formula C10H16N2O4S2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1,1-dioxo-8-propan-2-yl-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione.

Molecular Properties

Compound Name1,1-dioxo-8-propan-2-yl-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
PubChem CID75632454
Molecular FormulaC10H16N2O4S2
Molecular Weight292.38 g/mol
Exact Mass292.06
IUPAC Name1,1-dioxo-8-propan-2-yl-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
SMILESCC(C)C1NC(=O)C2CSCCS(=O)(=O)N2C1=O
InChIInChI=1S/C10H16N2O4S2/c1-6(2)8-10(14)12-7(9(13)11-8)5-17-3-4-18(12,15)16/h6-8H,3-5H2,1-2H3,(H,11,13)
InChIKeyPRAABKKIHHPSSV-UHFFFAOYSA-N
XLogP-0.59
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-8-propan-2-yl-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione?
The IUPAC name of 1,1-dioxo-8-propan-2-yl-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione (CID 75632454) is 1,1-dioxo-8-propan-2-yl-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione.
What is the SMILES notation for 1,1-dioxo-8-propan-2-yl-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione?
The canonical SMILES for 1,1-dioxo-8-propan-2-yl-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione is CC(C)C1NC(=O)C2CSCCS(=O)(=O)N2C1=O.
What is the InChIKey of 1,1-dioxo-8-propan-2-yl-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione?
The InChIKey is PRAABKKIHHPSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S2/c1-6(2)8-10(14)12-7(9(13)11-8)5-17-3-4-18(12,15)16/h6-8H,3-5H2,1-2H3,(H,11,13).
What are the key properties of 1,1-dioxo-8-propan-2-yl-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione?
1,1-dioxo-8-propan-2-yl-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione has a molecular weight of 292.38 g/mol, XLogP of -0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-8-propan-2-yl-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione is sourced from PubChem (CID 75632454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).