1-O-methyl 4-O-[2-(3-oxothiomorpholin-4-yl)ethyl] (E)-but-2-enedioate

C11H15NO5S — CID 90453530

IUPAC1-O-methyl 4-O-[2-(3-oxothiomorpholin-4-yl)ethyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1CCSCC1=O
InChIInChI=1S/C11H15NO5S/c1-16-10(14)2-3-11(15)17-6-4-12-5-7-18-8-9(12)13/h2-3H,4-8H2,1H3/b3-2+
InChIKeyJTDWPGNCCNTHDA-NSCUHMNNSA-N
MW273.31 g/mol
LogP-0.17
Rot. Bonds5

About 1-O-methyl 4-O-[2-(3-oxothiomorpholin-4-yl)ethyl] (E)-but-2-enedioate

1-O-methyl 4-O-[2-(3-oxothiomorpholin-4-yl)ethyl] (E)-but-2-enedioate (PubChem CID 90453530) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-(3-oxothiomorpholin-4-yl)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-(3-oxothiomorpholin-4-yl)ethyl] (E)-but-2-enedioate
PubChem CID90453530
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name1-O-methyl 4-O-[2-(3-oxothiomorpholin-4-yl)ethyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1CCSCC1=O
InChIInChI=1S/C11H15NO5S/c1-16-10(14)2-3-11(15)17-6-4-12-5-7-18-8-9(12)13/h2-3H,4-8H2,1H3/b3-2+
InChIKeyJTDWPGNCCNTHDA-NSCUHMNNSA-N
XLogP-0.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate
CID 145160262
4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
CID 123921110
4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 85471584
4-O-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
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acetic acid;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate
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4-O-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] 1-O-methyl but-2-enedioate
CID 123419793
2-(3-oxothiomorpholin-4-yl)acetic acid
CID 13245541
(Z)-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pent-3-enoic acid
CID 145314565
4-O-[2-[(3S,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]ethyl] 1-O-methyl (E)-but-2-enedioate
CID 126760014
4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 149193652

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[2-(3-oxothiomorpholin-4-yl)ethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[2-(3-oxothiomorpholin-4-yl)ethyl] (E)-but-2-enedioate (CID 90453530) is 1-O-methyl 4-O-[2-(3-oxothiomorpholin-4-yl)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[2-(3-oxothiomorpholin-4-yl)ethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[2-(3-oxothiomorpholin-4-yl)ethyl] (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCN1CCSCC1=O.
What is the InChIKey of 1-O-methyl 4-O-[2-(3-oxothiomorpholin-4-yl)ethyl] (E)-but-2-enedioate?
The InChIKey is JTDWPGNCCNTHDA-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-16-10(14)2-3-11(15)17-6-4-12-5-7-18-8-9(12)13/h2-3H,4-8H2,1H3/b3-2+.
What are the key properties of 1-O-methyl 4-O-[2-(3-oxothiomorpholin-4-yl)ethyl] (E)-but-2-enedioate?
1-O-methyl 4-O-[2-(3-oxothiomorpholin-4-yl)ethyl] (E)-but-2-enedioate has a molecular weight of 273.31 g/mol, XLogP of -0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-(3-oxothiomorpholin-4-yl)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 90453530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).