8-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 75986716

IUPAC8-butan-2-yl-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
SMILESCCC(C)C1NC(=O)C2CSCCS(=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)
InChIKeyRLIBNXISHRXSCA-UHFFFAOYSA-N
MW306.41 g/mol
LogP-0.20
Rot. Bonds2

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

8-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 75986716) has the molecular formula C11H18N2O4S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 8-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 Name8-butan-2-yl-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
PubChem CID75986716
Molecular FormulaC11H18N2O4S2
Molecular Weight306.41 g/mol
Exact Mass306.07
IUPAC Name8-butan-2-yl-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione
SMILESCCC(C)C1NC(=O)C2CSCCS(=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)
InChIKeyRLIBNXISHRXSCA-UHFFFAOYSA-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 8-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methylpropylsulfonyl)-N-(2-oxoazepan-3-yl)acetamide
CID 45822866
3-(4-(Methylsulfonyl)piperazine-1-carbonyl)-1,4-thiazepan-5-one
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-[(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
(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
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 8-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 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) is 8-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 8-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 8-butan-2-yl-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione is CCC(C)C1NC(=O)C2CSCCS(=O)(=O)N2C1=O.
What is the InChIKey of 8-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-UHFFFAOYSA-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).
What are the key properties of 8-butan-2-yl-1,1-dioxo-2,3,5,5a,7,8-hexahydropyrazino[1,2-b][1,5,2]dithiazepine-6,9-dione?
8-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 8-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 75986716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).