1-(2-ethylthiomorpholin-4-yl)but-2-yn-1-one

C10H15NOS — CID 126992051

IUPAC1-(2-ethylthiomorpholin-4-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCSC(CC)C1
InChIInChI=1S/C10H15NOS/c1-3-5-10(12)11-6-7-13-9(4-2)8-11/h9H,4,6-8H2,1-2H3
InChIKeyZQJDILUHTCJQAU-UHFFFAOYSA-N
MW197.30 g/mol
LogP1.36
Rot. Bonds1

About 1-(2-ethylthiomorpholin-4-yl)but-2-yn-1-one

1-(2-ethylthiomorpholin-4-yl)but-2-yn-1-one (PubChem CID 126992051) has the molecular formula C10H15NOS and a molecular weight of 197.30 g/mol. Its IUPAC name is 1-(2-ethylthiomorpholin-4-yl)but-2-yn-1-one.

Molecular Properties

Compound Name1-(2-ethylthiomorpholin-4-yl)but-2-yn-1-one
PubChem CID126992051
Molecular FormulaC10H15NOS
Molecular Weight197.30 g/mol
Exact Mass197.09
IUPAC Name1-(2-ethylthiomorpholin-4-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCSC(CC)C1
InChIInChI=1S/C10H15NOS/c1-3-5-10(12)11-6-7-13-9(4-2)8-11/h9H,4,6-8H2,1-2H3
InChIKeyZQJDILUHTCJQAU-UHFFFAOYSA-N
XLogP1.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 51.36
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 1-(2-ethylthiomorpholin-4-yl)but-2-yn-1-one?
The IUPAC name of 1-(2-ethylthiomorpholin-4-yl)but-2-yn-1-one (CID 126992051) is 1-(2-ethylthiomorpholin-4-yl)but-2-yn-1-one.
What is the SMILES notation for 1-(2-ethylthiomorpholin-4-yl)but-2-yn-1-one?
The canonical SMILES for 1-(2-ethylthiomorpholin-4-yl)but-2-yn-1-one is CC#CC(=O)N1CCSC(CC)C1.
What is the InChIKey of 1-(2-ethylthiomorpholin-4-yl)but-2-yn-1-one?
The InChIKey is ZQJDILUHTCJQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NOS/c1-3-5-10(12)11-6-7-13-9(4-2)8-11/h9H,4,6-8H2,1-2H3.
What are the key properties of 1-(2-ethylthiomorpholin-4-yl)but-2-yn-1-one?
1-(2-ethylthiomorpholin-4-yl)but-2-yn-1-one has a molecular weight of 197.30 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylthiomorpholin-4-yl)but-2-yn-1-one is sourced from PubChem (CID 126992051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).