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

C14H16N2O4S2 — CID 51359595

IUPAC(5aR,8S)-8-benzyl-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1CSCCS2(=O)=O
InChIInChI=1S/C14H16N2O4S2/c17-13-12-9-21-6-7-22(19,20)16(12)14(18)11(15-13)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,17)/t11-,12-/m0/s1
InChIKeyLSQBLCFHYLNWJY-RYUDHWBXSA-N
MW340.43 g/mol
LogP0.00
Rot. Bonds2

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

(5aR,8S)-8-benzyl-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione (PubChem CID 51359595) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (5aR,8S)-8-benzyl-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-benzyl-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
PubChem CID51359595
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name(5aR,8S)-8-benzyl-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1CSCCS2(=O)=O
InChIInChI=1S/C14H16N2O4S2/c17-13-12-9-21-6-7-22(19,20)16(12)14(18)11(15-13)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,17)/t11-,12-/m0/s1
InChIKeyLSQBLCFHYLNWJY-RYUDHWBXSA-N
XLogP0.00
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5aR,8S)-8-benzyl-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-benzyl-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-benzyl-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione (CID 51359595) is (5aR,8S)-8-benzyl-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-benzyl-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-benzyl-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione is O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1CSCCS2(=O)=O.
What is the InChIKey of (5aR,8S)-8-benzyl-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione?
The InChIKey is LSQBLCFHYLNWJY-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c17-13-12-9-21-6-7-22(19,20)16(12)14(18)11(15-13)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,17)/t11-,12-/m0/s1.
What are the key properties of (5aR,8S)-8-benzyl-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione?
(5aR,8S)-8-benzyl-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 340.43 g/mol, XLogP of 0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8S)-8-benzyl-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 51359595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).