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

C11H18N2O4S2 — CID 53240150

IUPAC(5aR,8S)-8-[(2S)-butan-2-yl]-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSCCS(=O)(=O)N2C1=O
InChIInChI=1S/C11H18N2O4S2/c1-3-7(2)9-11(15)13-8(10(14)12-9)6-18-4-5-19(13,16)17/h7-9H,3-6H2,1-2H3,(H,12,14)/t7-,8-,9-/m0/s1
InChIKeyRLIBNXISHRXSCA-CIUDSAMLSA-N
MW306.41 g/mol
LogP-0.20
Rot. Bonds2

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

(5aR,8S)-8-[(2S)-butan-2-yl]-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione (PubChem CID 53240150) has the molecular formula C11H18N2O4S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (5aR,8S)-8-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
PubChem CID53240150
Molecular FormulaC11H18N2O4S2
Molecular Weight306.41 g/mol
Exact Mass306.07
IUPAC Name(5aR,8S)-8-[(2S)-butan-2-yl]-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSCCS(=O)(=O)N2C1=O
InChIInChI=1S/C11H18N2O4S2/c1-3-7(2)9-11(15)13-8(10(14)12-9)6-18-4-5-19(13,16)17/h7-9H,3-6H2,1-2H3,(H,12,14)/t7-,8-,9-/m0/s1
InChIKeyRLIBNXISHRXSCA-CIUDSAMLSA-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-[(2S)-butan-2-yl]-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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Related Compounds

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CID 71798089
2-(cyclohexylmethylsulfonyl)-N-(2-oxoazepan-3-yl)acetamide
CID 75406061
(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
(5aR,8S)-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 51359618
(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
4-[2-(1,1-Dioxothian-3-yl)acetyl]-3-(2-methylpropyl)-1,4-diazepan-2-one
CID 128535363
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
8-Butan-2-yl-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
CID 75986716
1-[(1,1-Dioxothian-4-yl)methyl]-3-(methylamino)azepan-2-one
CID 20589671
1-[(1,1-Dioxothian-4-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one
CID 20589672
1-[(1,1-Dioxothian-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one
CID 20589673

Frequently Asked Questions

What is the IUPAC name of (5aR,8S)-8-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione (CID 53240150) is (5aR,8S)-8-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSCCS(=O)(=O)N2C1=O.
What is the InChIKey of (5aR,8S)-8-[(2S)-butan-2-yl]-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione?
The InChIKey is RLIBNXISHRXSCA-CIUDSAMLSA-N. The full InChI is InChI=1S/C11H18N2O4S2/c1-3-7(2)9-11(15)13-8(10(14)12-9)6-18-4-5-19(13,16)17/h7-9H,3-6H2,1-2H3,(H,12,14)/t7-,8-,9-/m0/s1.
What are the key properties of (5aR,8S)-8-[(2S)-butan-2-yl]-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione?
(5aR,8S)-8-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-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 53240150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).