(E)-4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylbut-2-enoic acid

C11H19NO4S2 — CID 66377702

IUPAC(E)-4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylbut-2-enoic acid
SMILESCCS(=O)(=O)C1CSCCN1C/C(C)=C/C(=O)O
InChIInChI=1S/C11H19NO4S2/c1-3-18(15,16)10-8-17-5-4-12(10)7-9(2)6-11(13)14/h6,10H,3-5,7-8H2,1-2H3,(H,13,14)/b9-6+
InChIKeyGYPIGFWVHUWCAF-RMKNXTFCSA-N
MW293.41 g/mol
LogP0.83
Rot. Bonds5

About (E)-4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylbut-2-enoic acid

(E)-4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylbut-2-enoic acid (PubChem CID 66377702) has the molecular formula C11H19NO4S2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (E)-4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylbut-2-enoic acid
PubChem CID66377702
Molecular FormulaC11H19NO4S2
Molecular Weight293.41 g/mol
Exact Mass293.08
IUPAC Name(E)-4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylbut-2-enoic acid
SMILESCCS(=O)(=O)C1CSCCN1C/C(C)=C/C(=O)O
InChIInChI=1S/C11H19NO4S2/c1-3-18(15,16)10-8-17-5-4-12(10)7-9(2)6-11(13)14/h6,10H,3-5,7-8H2,1-2H3,(H,13,14)/b9-6+
InChIKeyGYPIGFWVHUWCAF-RMKNXTFCSA-N
XLogP0.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 50.83
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 (E)-4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylbut-2-enoic acid (CID 66377702) is (E)-4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylbut-2-enoic acid is CCS(=O)(=O)C1CSCCN1C/C(C)=C/C(=O)O.
What is the InChIKey of (E)-4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylbut-2-enoic acid?
The InChIKey is GYPIGFWVHUWCAF-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H19NO4S2/c1-3-18(15,16)10-8-17-5-4-12(10)7-9(2)6-11(13)14/h6,10H,3-5,7-8H2,1-2H3,(H,13,14)/b9-6+.
What are the key properties of (E)-4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylbut-2-enoic acid?
(E)-4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylbut-2-enoic acid has a molecular weight of 293.41 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 66377702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).