4-prop-2-ynylthiomorpholin-3-one

C7H9NOS — CID 21390454

IUPAC4-prop-2-ynylthiomorpholin-3-one
SMILESC#CCN1CCSCC1=O
InChIInChI=1S/C7H9NOS/c1-2-3-8-4-5-10-6-7(8)9/h1H,3-6H2
InChIKeyRPJOEYLAPGHSDV-UHFFFAOYSA-N
MW155.22 g/mol
LogP0.19
Rot. Bonds1

About 4-prop-2-ynylthiomorpholin-3-one

4-prop-2-ynylthiomorpholin-3-one (PubChem CID 21390454) has the molecular formula C7H9NOS and a molecular weight of 155.22 g/mol. Its IUPAC name is 4-prop-2-ynylthiomorpholin-3-one.

Molecular Properties

Compound Name4-prop-2-ynylthiomorpholin-3-one
PubChem CID21390454
Molecular FormulaC7H9NOS
Molecular Weight155.22 g/mol
Exact Mass155.04
IUPAC Name4-prop-2-ynylthiomorpholin-3-one
SMILESC#CCN1CCSCC1=O
InChIInChI=1S/C7H9NOS/c1-2-3-8-4-5-10-6-7(8)9/h1H,3-6H2
InChIKeyRPJOEYLAPGHSDV-UHFFFAOYSA-N
XLogP0.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-ynylthiomorpholin-3-one?
The IUPAC name of 4-prop-2-ynylthiomorpholin-3-one (CID 21390454) is 4-prop-2-ynylthiomorpholin-3-one.
What is the SMILES notation for 4-prop-2-ynylthiomorpholin-3-one?
The canonical SMILES for 4-prop-2-ynylthiomorpholin-3-one is C#CCN1CCSCC1=O.
What is the InChIKey of 4-prop-2-ynylthiomorpholin-3-one?
The InChIKey is RPJOEYLAPGHSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS/c1-2-3-8-4-5-10-6-7(8)9/h1H,3-6H2.
What are the key properties of 4-prop-2-ynylthiomorpholin-3-one?
4-prop-2-ynylthiomorpholin-3-one has a molecular weight of 155.22 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynylthiomorpholin-3-one is sourced from PubChem (CID 21390454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).