4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid

C10H15NO5S2 — CID 77135722

IUPAC4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
SMILESCCS(=O)(=O)C1CSCCN1C(=O)C=CC(=O)O
InChIInChI=1S/C10H15NO5S2/c1-2-18(15,16)9-7-17-6-5-11(9)8(12)3-4-10(13)14/h3-4,9H,2,5-7H2,1H3,(H,13,14)
InChIKeyNSDZMBQWBSXYRM-UHFFFAOYSA-N
MW293.37 g/mol
LogP-0.04
Rot. Bonds4

About 4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid

4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid (PubChem CID 77135722) has the molecular formula C10H15NO5S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
PubChem CID77135722
Molecular FormulaC10H15NO5S2
Molecular Weight293.37 g/mol
Exact Mass293.04
IUPAC Name4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
SMILESCCS(=O)(=O)C1CSCCN1C(=O)C=CC(=O)O
InChIInChI=1S/C10H15NO5S2/c1-2-18(15,16)9-7-17-6-5-11(9)8(12)3-4-10(13)14/h3-4,9H,2,5-7H2,1H3,(H,13,14)
InChIKeyNSDZMBQWBSXYRM-UHFFFAOYSA-N
XLogP-0.04
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-4-oxobut-2-enoic acid
CID 77135697
2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid
CID 66377123
4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77135692
azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 116656575
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66377754
2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid
CID 66375645
3-chloro-1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2-dimethylpropan-1-one
CID 66376553
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpropan-1-one
CID 66378329
2-hydroxyethyl 3-ethylsulfonylthiomorpholine-4-carboxylate
CID 79348567
5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid
CID 66377198
(3-ethylsulfonylthiomorpholin-4-yl)-[(2R)-pyrrolidin-2-yl]methanone
CID 104901244
(2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 66377773

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid (CID 77135722) is 4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid is CCS(=O)(=O)C1CSCCN1C(=O)C=CC(=O)O.
What is the InChIKey of 4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid?
The InChIKey is NSDZMBQWBSXYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S2/c1-2-18(15,16)9-7-17-6-5-11(9)8(12)3-4-10(13)14/h3-4,9H,2,5-7H2,1H3,(H,13,14).
What are the key properties of 4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid?
4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid has a molecular weight of 293.37 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 77135722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).