5-butyl-1,2,3,4,5a,6,8,8a-octahydrothieno[3,4-b][1,4]diazepine 7,7-dioxide

C11H22N2O2S — CID 117005469

IUPAC5-butyl-1,2,3,4,5a,6,8,8a-octahydrothieno[3,4-b][1,4]diazepine 7,7-dioxide
SMILESCCCCN1CCCNC2CS(=O)(=O)CC21
InChIInChI=1S/C11H22N2O2S/c1-2-3-6-13-7-4-5-12-10-8-16(14,15)9-11(10)13/h10-12H,2-9H2,1H3
InChIKeyWKBUXXZYOYJLMH-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.25
Rot. Bonds3

About 5-butyl-1,2,3,4,5a,6,8,8a-octahydrothieno[3,4-b][1,4]diazepine 7,7-dioxide

5-butyl-1,2,3,4,5a,6,8,8a-octahydrothieno[3,4-b][1,4]diazepine 7,7-dioxide (PubChem CID 117005469) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 5-butyl-1,2,3,4,5a,6,8,8a-octahydrothieno[3,4-b][1,4]diazepine 7,7-dioxide.

Molecular Properties

Compound Name5-butyl-1,2,3,4,5a,6,8,8a-octahydrothieno[3,4-b][1,4]diazepine 7,7-dioxide
PubChem CID117005469
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name5-butyl-1,2,3,4,5a,6,8,8a-octahydrothieno[3,4-b][1,4]diazepine 7,7-dioxide
SMILESCCCCN1CCCNC2CS(=O)(=O)CC21
InChIInChI=1S/C11H22N2O2S/c1-2-3-6-13-7-4-5-12-10-8-16(14,15)9-11(10)13/h10-12H,2-9H2,1H3
InChIKeyWKBUXXZYOYJLMH-UHFFFAOYSA-N
XLogP0.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-butyl-1,2,3,4,5a,6,8,8a-octahydrothieno[3,4-b][1,4]diazepine 7,7-dioxide with MolForge

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Related Compounds

(4aR,7aS)-4-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
CID 124826404
1-butyl-2-hexyl-1,3-diazinane
CID 163782424
1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]butan-1-one
CID 178199515
1,2-dipentyl-1,3-diazinane
CID 67611094
1,2-didodecyl-1,3-diazinane
CID 70559928
(4aS,7aR)-4-[(4-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide;dihydrochloride
CID 112706821
1-butyl-2-methylpyrrolidine;hydrobromide
CID 174642317
(3aR,6aS)-5,5-dioxo-3-pentyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 7138828
N,N-diethyl-4-(2-pyrrolidin-2-ylpiperidin-1-yl)butanamide
CID 63256599
1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 22694196
1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 124896163
(4aS,7S,8aS)-1-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol
CID 22828499

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1,2,3,4,5a,6,8,8a-octahydrothieno[3,4-b][1,4]diazepine 7,7-dioxide?
The IUPAC name of 5-butyl-1,2,3,4,5a,6,8,8a-octahydrothieno[3,4-b][1,4]diazepine 7,7-dioxide (CID 117005469) is 5-butyl-1,2,3,4,5a,6,8,8a-octahydrothieno[3,4-b][1,4]diazepine 7,7-dioxide.
What is the SMILES notation for 5-butyl-1,2,3,4,5a,6,8,8a-octahydrothieno[3,4-b][1,4]diazepine 7,7-dioxide?
The canonical SMILES for 5-butyl-1,2,3,4,5a,6,8,8a-octahydrothieno[3,4-b][1,4]diazepine 7,7-dioxide is CCCCN1CCCNC2CS(=O)(=O)CC21.
What is the InChIKey of 5-butyl-1,2,3,4,5a,6,8,8a-octahydrothieno[3,4-b][1,4]diazepine 7,7-dioxide?
The InChIKey is WKBUXXZYOYJLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-2-3-6-13-7-4-5-12-10-8-16(14,15)9-11(10)13/h10-12H,2-9H2,1H3.
What are the key properties of 5-butyl-1,2,3,4,5a,6,8,8a-octahydrothieno[3,4-b][1,4]diazepine 7,7-dioxide?
5-butyl-1,2,3,4,5a,6,8,8a-octahydrothieno[3,4-b][1,4]diazepine 7,7-dioxide has a molecular weight of 246.38 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1,2,3,4,5a,6,8,8a-octahydrothieno[3,4-b][1,4]diazepine 7,7-dioxide is sourced from PubChem (CID 117005469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).