methyl 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxypropanoate

C8H11NO5S — CID 103491449

IUPACmethyl 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxypropanoate
SMILESCOC(=O)C(O)CN1C(=O)CSCC1=O
InChIInChI=1S/C8H11NO5S/c1-14-8(13)5(10)2-9-6(11)3-15-4-7(9)12/h5,10H,2-4H2,1H3
InChIKeyNADWOTMYRIKTTC-UHFFFAOYSA-N
MW233.24 g/mol
LogP-1.38
Rot. Bonds3

About methyl 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxypropanoate

methyl 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxypropanoate (PubChem CID 103491449) has the molecular formula C8H11NO5S and a molecular weight of 233.24 g/mol. Its IUPAC name is methyl 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxypropanoate
PubChem CID103491449
Molecular FormulaC8H11NO5S
Molecular Weight233.24 g/mol
Exact Mass233.04
IUPAC Namemethyl 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxypropanoate
SMILESCOC(=O)C(O)CN1C(=O)CSCC1=O
InChIInChI=1S/C8H11NO5S/c1-14-8(13)5(10)2-9-6(11)3-15-4-7(9)12/h5,10H,2-4H2,1H3
InChIKeyNADWOTMYRIKTTC-UHFFFAOYSA-N
XLogP-1.38
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxypropanoate?
The IUPAC name of methyl 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxypropanoate (CID 103491449) is methyl 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxypropanoate?
The canonical SMILES for methyl 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxypropanoate is COC(=O)C(O)CN1C(=O)CSCC1=O.
What is the InChIKey of methyl 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxypropanoate?
The InChIKey is NADWOTMYRIKTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5S/c1-14-8(13)5(10)2-9-6(11)3-15-4-7(9)12/h5,10H,2-4H2,1H3.
What are the key properties of methyl 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxypropanoate?
methyl 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxypropanoate has a molecular weight of 233.24 g/mol, XLogP of -1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxypropanoate is sourced from PubChem (CID 103491449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).