4-pent-1-yn-3-ylthiomorpholine-3,5-dione

C9H11NO2S — CID 106226488

IUPAC4-pent-1-yn-3-ylthiomorpholine-3,5-dione
SMILESC#CC(CC)N1C(=O)CSCC1=O
InChIInChI=1S/C9H11NO2S/c1-3-7(4-2)10-8(11)5-13-6-9(10)12/h1,7H,4-6H2,2H3
InChIKeyNMYNRFNJYRPCOZ-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.50
Rot. Bonds2

About 4-pent-1-yn-3-ylthiomorpholine-3,5-dione

4-pent-1-yn-3-ylthiomorpholine-3,5-dione (PubChem CID 106226488) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 4-pent-1-yn-3-ylthiomorpholine-3,5-dione.

Molecular Properties

Compound Name4-pent-1-yn-3-ylthiomorpholine-3,5-dione
PubChem CID106226488
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name4-pent-1-yn-3-ylthiomorpholine-3,5-dione
SMILESC#CC(CC)N1C(=O)CSCC1=O
InChIInChI=1S/C9H11NO2S/c1-3-7(4-2)10-8(11)5-13-6-9(10)12/h1,7H,4-6H2,2H3
InChIKeyNMYNRFNJYRPCOZ-UHFFFAOYSA-N
XLogP0.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 4-pent-1-yn-3-ylthiomorpholine-3,5-dione?
The IUPAC name of 4-pent-1-yn-3-ylthiomorpholine-3,5-dione (CID 106226488) is 4-pent-1-yn-3-ylthiomorpholine-3,5-dione.
What is the SMILES notation for 4-pent-1-yn-3-ylthiomorpholine-3,5-dione?
The canonical SMILES for 4-pent-1-yn-3-ylthiomorpholine-3,5-dione is C#CC(CC)N1C(=O)CSCC1=O.
What is the InChIKey of 4-pent-1-yn-3-ylthiomorpholine-3,5-dione?
The InChIKey is NMYNRFNJYRPCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-3-7(4-2)10-8(11)5-13-6-9(10)12/h1,7H,4-6H2,2H3.
What are the key properties of 4-pent-1-yn-3-ylthiomorpholine-3,5-dione?
4-pent-1-yn-3-ylthiomorpholine-3,5-dione has a molecular weight of 197.26 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-1-yn-3-ylthiomorpholine-3,5-dione is sourced from PubChem (CID 106226488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).