1-thiomorpholin-3-ylpent-4-yn-1-one

C9H13NOS — CID 116609650

IUPAC1-thiomorpholin-3-ylpent-4-yn-1-one
SMILESC#CCCC(=O)C1CSCCN1
InChIInChI=1S/C9H13NOS/c1-2-3-4-9(11)8-7-12-6-5-10-8/h1,8,10H,3-7H2
InChIKeyCISAIGRGGSORBE-UHFFFAOYSA-N
MW183.28 g/mol
LogP0.67
Rot. Bonds3

About 1-thiomorpholin-3-ylpent-4-yn-1-one

1-thiomorpholin-3-ylpent-4-yn-1-one (PubChem CID 116609650) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 1-thiomorpholin-3-ylpent-4-yn-1-one.

Molecular Properties

Compound Name1-thiomorpholin-3-ylpent-4-yn-1-one
PubChem CID116609650
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name1-thiomorpholin-3-ylpent-4-yn-1-one
SMILESC#CCCC(=O)C1CSCCN1
InChIInChI=1S/C9H13NOS/c1-2-3-4-9(11)8-7-12-6-5-10-8/h1,8,10H,3-7H2
InChIKeyCISAIGRGGSORBE-UHFFFAOYSA-N
XLogP0.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-pyrrolidin-2-yl]pent-4-yn-1-one
CID 165468100
N-prop-2-ynylthiomorpholine-3-carboxamide
CID 82905662
(3R)-thiomorpholine-3-carboxamide
CID 41097978
N-(2-prop-2-ynylsulfanylethyl)thiomorpholine-3-carboxamide
CID 106427953
N-pent-1-yn-3-ylthiomorpholine-3-carboxamide
CID 106230343
2-(4-fluorophenyl)-1-thiomorpholin-3-ylethanone
CID 116609502
cycloheptyl(thiomorpholin-3-yl)methanone
CID 116609701
N-prop-2-ynyl-2-thiomorpholin-3-ylacetamide
CID 66421607
1-cycloheptylpent-4-yn-1-one
CID 65398839
thiomorpholine-3-carbohydrazide
CID 14045872
2-(2-methylphenyl)-1-thiomorpholin-3-ylethanone
CID 116609599
2-(cyclopenten-1-yl)-1-thiomorpholin-3-ylethanone
CID 130857171

Frequently Asked Questions

What is the IUPAC name of 1-thiomorpholin-3-ylpent-4-yn-1-one?
The IUPAC name of 1-thiomorpholin-3-ylpent-4-yn-1-one (CID 116609650) is 1-thiomorpholin-3-ylpent-4-yn-1-one.
What is the SMILES notation for 1-thiomorpholin-3-ylpent-4-yn-1-one?
The canonical SMILES for 1-thiomorpholin-3-ylpent-4-yn-1-one is C#CCCC(=O)C1CSCCN1.
What is the InChIKey of 1-thiomorpholin-3-ylpent-4-yn-1-one?
The InChIKey is CISAIGRGGSORBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-2-3-4-9(11)8-7-12-6-5-10-8/h1,8,10H,3-7H2.
What are the key properties of 1-thiomorpholin-3-ylpent-4-yn-1-one?
1-thiomorpholin-3-ylpent-4-yn-1-one has a molecular weight of 183.28 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiomorpholin-3-ylpent-4-yn-1-one is sourced from PubChem (CID 116609650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).