4-(2-methylbut-3-yn-2-yl)thiomorpholine-3,5-dione

C9H11NO2S — CID 104571102

IUPAC4-(2-methylbut-3-yn-2-yl)thiomorpholine-3,5-dione
SMILESC#CC(C)(C)N1C(=O)CSCC1=O
InChIInChI=1S/C9H11NO2S/c1-4-9(2,3)10-7(11)5-13-6-8(10)12/h1H,5-6H2,2-3H3
InChIKeyFKUNNPMNWCFXLZ-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.50
Rot. Bonds1

About 4-(2-methylbut-3-yn-2-yl)thiomorpholine-3,5-dione

4-(2-methylbut-3-yn-2-yl)thiomorpholine-3,5-dione (PubChem CID 104571102) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 4-(2-methylbut-3-yn-2-yl)thiomorpholine-3,5-dione.

Molecular Properties

Compound Name4-(2-methylbut-3-yn-2-yl)thiomorpholine-3,5-dione
PubChem CID104571102
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name4-(2-methylbut-3-yn-2-yl)thiomorpholine-3,5-dione
SMILESC#CC(C)(C)N1C(=O)CSCC1=O
InChIInChI=1S/C9H11NO2S/c1-4-9(2,3)10-7(11)5-13-6-8(10)12/h1H,5-6H2,2-3H3
InChIKeyFKUNNPMNWCFXLZ-UHFFFAOYSA-N
XLogP0.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-1-(2-methylbut-3-yn-2-yl)pyrrolidine-2,5-dione
CID 65297891
3-(3,5-dioxothiomorpholin-4-yl)butanenitrile
CID 104570637
4-[(2R)-1-hydroxypropan-2-yl]thiomorpholine-3,5-dione
CID 104570938
(4aR,7aS)-1-(2-methylbut-3-yn-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one
CID 1381986
S-[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704606
1-(trifluoromethyl)-5H-4,1-benzothiazepin-2-one
CID 154229666
[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675037
[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672606
2-(2-methylbut-3-yn-2-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79931754
1-[2-(2,5-dioxopyrrolidin-1-yl)propan-2-yl]pyrrolidine-2,5-dione
CID 58388473
4-[2-(methylamino)ethyl]thiomorpholine-3,5-dione
CID 104570982
1-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]ethanone
CID 170992967

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbut-3-yn-2-yl)thiomorpholine-3,5-dione?
The IUPAC name of 4-(2-methylbut-3-yn-2-yl)thiomorpholine-3,5-dione (CID 104571102) is 4-(2-methylbut-3-yn-2-yl)thiomorpholine-3,5-dione.
What is the SMILES notation for 4-(2-methylbut-3-yn-2-yl)thiomorpholine-3,5-dione?
The canonical SMILES for 4-(2-methylbut-3-yn-2-yl)thiomorpholine-3,5-dione is C#CC(C)(C)N1C(=O)CSCC1=O.
What is the InChIKey of 4-(2-methylbut-3-yn-2-yl)thiomorpholine-3,5-dione?
The InChIKey is FKUNNPMNWCFXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-4-9(2,3)10-7(11)5-13-6-8(10)12/h1H,5-6H2,2-3H3.
What are the key properties of 4-(2-methylbut-3-yn-2-yl)thiomorpholine-3,5-dione?
4-(2-methylbut-3-yn-2-yl)thiomorpholine-3,5-dione has a molecular weight of 197.26 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbut-3-yn-2-yl)thiomorpholine-3,5-dione is sourced from PubChem (CID 104571102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).