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

C12H19NO5S2 — CID 77135692

IUPAC4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCS(=O)(=O)C1CSCCN1C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C12H19NO5S2/c1-4-20(17,18)10-7-19-6-5-13(10)11(14)8(2)9(3)12(15)16/h10H,4-7H2,1-3H3,(H,15,16)
InChIKeyNLMVDCVGWPMFRZ-UHFFFAOYSA-N
MW321.42 g/mol
LogP0.74
Rot. Bonds4

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

4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 77135692) has the molecular formula C12H19NO5S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID77135692
Molecular FormulaC12H19NO5S2
Molecular Weight321.42 g/mol
Exact Mass321.07
IUPAC Name4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCS(=O)(=O)C1CSCCN1C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C12H19NO5S2/c1-4-20(17,18)10-7-19-6-5-13(10)11(14)8(2)9(3)12(15)16/h10H,4-7H2,1-3H3,(H,15,16)
InChIKeyNLMVDCVGWPMFRZ-UHFFFAOYSA-N
XLogP0.74
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.74
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 77135692) is 4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid is CCS(=O)(=O)C1CSCCN1C(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is NLMVDCVGWPMFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S2/c1-4-20(17,18)10-7-19-6-5-13(10)11(14)8(2)9(3)12(15)16/h10H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 321.42 g/mol, XLogP of 0.74, 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)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 77135692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).