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

C10H16N2O4S3 — CID 53240165

IUPAC(5aR,8S)-8-(2-methylsulfanylethyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
SMILESCSCC[C@@H]1NC(=O)[C@@H]2CSCCS(=O)(=O)N2C1=O
InChIInChI=1S/C10H16N2O4S3/c1-17-3-2-7-10(14)12-8(9(13)11-7)6-18-4-5-19(12,15)16/h7-8H,2-6H2,1H3,(H,11,13)/t7-,8-/m0/s1
InChIKeyBVQYSNBHPSZOAP-YUMQZZPRSA-N
MW324.45 g/mol
LogP-0.49
Rot. Bonds3

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

(5aR,8S)-8-(2-methylsulfanylethyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione (PubChem CID 53240165) has the molecular formula C10H16N2O4S3 and a molecular weight of 324.45 g/mol. Its IUPAC name is (5aR,8S)-8-(2-methylsulfanylethyl)-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-methylsulfanylethyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
PubChem CID53240165
Molecular FormulaC10H16N2O4S3
Molecular Weight324.45 g/mol
Exact Mass324.03
IUPAC Name(5aR,8S)-8-(2-methylsulfanylethyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
SMILESCSCC[C@@H]1NC(=O)[C@@H]2CSCCS(=O)(=O)N2C1=O
InChIInChI=1S/C10H16N2O4S3/c1-17-3-2-7-10(14)12-8(9(13)11-7)6-18-4-5-19(12,15)16/h7-8H,2-6H2,1H3,(H,11,13)/t7-,8-/m0/s1
InChIKeyBVQYSNBHPSZOAP-YUMQZZPRSA-N
XLogP-0.49
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5aR,8S)-8-(2-methylsulfanylethyl)-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-methylsulfanylethyl)-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-methylsulfanylethyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione (CID 53240165) is (5aR,8S)-8-(2-methylsulfanylethyl)-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-methylsulfanylethyl)-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-methylsulfanylethyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione is CSCC[C@@H]1NC(=O)[C@@H]2CSCCS(=O)(=O)N2C1=O.
What is the InChIKey of (5aR,8S)-8-(2-methylsulfanylethyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione?
The InChIKey is BVQYSNBHPSZOAP-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H16N2O4S3/c1-17-3-2-7-10(14)12-8(9(13)11-7)6-18-4-5-19(12,15)16/h7-8H,2-6H2,1H3,(H,11,13)/t7-,8-/m0/s1.
What are the key properties of (5aR,8S)-8-(2-methylsulfanylethyl)-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione?
(5aR,8S)-8-(2-methylsulfanylethyl)-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 324.45 g/mol, XLogP of -0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8S)-8-(2-methylsulfanylethyl)-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 53240165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).