4-prop-2-ynylthiomorpholine-3,5-dione

C7H7NO2S — CID 115586375

IUPAC4-prop-2-ynylthiomorpholine-3,5-dione
SMILESC#CCN1C(=O)CSCC1=O
InChIInChI=1S/C7H7NO2S/c1-2-3-8-6(9)4-11-5-7(8)10/h1H,3-5H2
InChIKeyNIPBAVXNGNLXET-UHFFFAOYSA-N
MW169.20 g/mol
LogP-0.28
Rot. Bonds1

About 4-prop-2-ynylthiomorpholine-3,5-dione

4-prop-2-ynylthiomorpholine-3,5-dione (PubChem CID 115586375) has the molecular formula C7H7NO2S and a molecular weight of 169.20 g/mol. Its IUPAC name is 4-prop-2-ynylthiomorpholine-3,5-dione.

Molecular Properties

Compound Name4-prop-2-ynylthiomorpholine-3,5-dione
PubChem CID115586375
Molecular FormulaC7H7NO2S
Molecular Weight169.20 g/mol
Exact Mass169.02
IUPAC Name4-prop-2-ynylthiomorpholine-3,5-dione
SMILESC#CCN1C(=O)CSCC1=O
InChIInChI=1S/C7H7NO2S/c1-2-3-8-6(9)4-11-5-7(8)10/h1H,3-5H2
InChIKeyNIPBAVXNGNLXET-UHFFFAOYSA-N
XLogP-0.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 5-0.28
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

4-Methylthiomorpholine-3,5-dione
CID 238925
4-Ethyltetrahydro-1,4-thiazine-3,5-dione
CID 15506866
4-Prop-2-ynylthiomorpholin-3-one
CID 21390454
4-Acetylthiomorpholin-3-one
CID 173081761
3-Oxothiomorpholine-4-carbaldehyde
CID 173104772
4-But-3-ynylthiomorpholine-3,5-dione
CID 13448593
4-Hex-5-ynylthiomorpholine-3,5-dione
CID 13448594
4-Pent-4-ynylthiomorpholine-3,5-dione
CID 106220353
4-Pent-1-yn-3-ylthiomorpholine-3,5-dione
CID 106226488
4-But-3-yn-2-ylthiomorpholine-3,5-dione
CID 114419178
4-Pent-4-yn-2-ylthiomorpholine-3,5-dione
CID 116129727
4-(Pent-3-yn-1-yl)thiomorpholine-3,5-dione
CID 116645299

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-ynylthiomorpholine-3,5-dione?
The IUPAC name of 4-prop-2-ynylthiomorpholine-3,5-dione (CID 115586375) is 4-prop-2-ynylthiomorpholine-3,5-dione.
What is the SMILES notation for 4-prop-2-ynylthiomorpholine-3,5-dione?
The canonical SMILES for 4-prop-2-ynylthiomorpholine-3,5-dione is C#CCN1C(=O)CSCC1=O.
What is the InChIKey of 4-prop-2-ynylthiomorpholine-3,5-dione?
The InChIKey is NIPBAVXNGNLXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c1-2-3-8-6(9)4-11-5-7(8)10/h1H,3-5H2.
What are the key properties of 4-prop-2-ynylthiomorpholine-3,5-dione?
4-prop-2-ynylthiomorpholine-3,5-dione has a molecular weight of 169.20 g/mol, XLogP of -0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynylthiomorpholine-3,5-dione is sourced from PubChem (CID 115586375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).