4-(2-hydroxypropanoyl)thiomorpholin-2-one

C7H11NO3S — CID 19039470

IUPAC4-(2-hydroxypropanoyl)thiomorpholin-2-one
SMILESCC(O)C(=O)N1CCSC(=O)C1
InChIInChI=1S/C7H11NO3S/c1-5(9)7(11)8-2-3-12-6(10)4-8/h5,9H,2-4H2,1H3
InChIKeyVERUGBADSOMVSX-UHFFFAOYSA-N
MW189.24 g/mol
LogP-0.53
Rot. Bonds1

About 4-(2-hydroxypropanoyl)thiomorpholin-2-one

4-(2-hydroxypropanoyl)thiomorpholin-2-one (PubChem CID 19039470) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 4-(2-hydroxypropanoyl)thiomorpholin-2-one.

Molecular Properties

Compound Name4-(2-hydroxypropanoyl)thiomorpholin-2-one
PubChem CID19039470
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name4-(2-hydroxypropanoyl)thiomorpholin-2-one
SMILESCC(O)C(=O)N1CCSC(=O)C1
InChIInChI=1S/C7H11NO3S/c1-5(9)7(11)8-2-3-12-6(10)4-8/h5,9H,2-4H2,1H3
InChIKeyVERUGBADSOMVSX-UHFFFAOYSA-N
XLogP-0.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropanoyl)thiomorpholin-2-one?
The IUPAC name of 4-(2-hydroxypropanoyl)thiomorpholin-2-one (CID 19039470) is 4-(2-hydroxypropanoyl)thiomorpholin-2-one.
What is the SMILES notation for 4-(2-hydroxypropanoyl)thiomorpholin-2-one?
The canonical SMILES for 4-(2-hydroxypropanoyl)thiomorpholin-2-one is CC(O)C(=O)N1CCSC(=O)C1.
What is the InChIKey of 4-(2-hydroxypropanoyl)thiomorpholin-2-one?
The InChIKey is VERUGBADSOMVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-5(9)7(11)8-2-3-12-6(10)4-8/h5,9H,2-4H2,1H3.
What are the key properties of 4-(2-hydroxypropanoyl)thiomorpholin-2-one?
4-(2-hydroxypropanoyl)thiomorpholin-2-one has a molecular weight of 189.24 g/mol, XLogP of -0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropanoyl)thiomorpholin-2-one is sourced from PubChem (CID 19039470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).