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

C10H17NO4S2 — CID 66375959

IUPAC(E)-4-(3-ethylsulfonylthiomorpholin-4-yl)but-2-enoic acid
SMILESCCS(=O)(=O)C1CSCCN1C/C=C/C(=O)O
InChIInChI=1S/C10H17NO4S2/c1-2-17(14,15)9-8-16-7-6-11(9)5-3-4-10(12)13/h3-4,9H,2,5-8H2,1H3,(H,12,13)/b4-3+
InChIKeyZKRWIJSZZHDBLU-ONEGZZNKSA-N
MW279.38 g/mol
LogP0.44
Rot. Bonds5

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

(E)-4-(3-ethylsulfonylthiomorpholin-4-yl)but-2-enoic acid (PubChem CID 66375959) has the molecular formula C10H17NO4S2 and a molecular weight of 279.38 g/mol. Its IUPAC name is (E)-4-(3-ethylsulfonylthiomorpholin-4-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-ethylsulfonylthiomorpholin-4-yl)but-2-enoic acid
PubChem CID66375959
Molecular FormulaC10H17NO4S2
Molecular Weight279.38 g/mol
Exact Mass279.06
IUPAC Name(E)-4-(3-ethylsulfonylthiomorpholin-4-yl)but-2-enoic acid
SMILESCCS(=O)(=O)C1CSCCN1C/C=C/C(=O)O
InChIInChI=1S/C10H17NO4S2/c1-2-17(14,15)9-8-16-7-6-11(9)5-3-4-10(12)13/h3-4,9H,2,5-8H2,1H3,(H,12,13)/b4-3+
InChIKeyZKRWIJSZZHDBLU-ONEGZZNKSA-N
XLogP0.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.44
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)but-2-enoic acid?
The IUPAC name of (E)-4-(3-ethylsulfonylthiomorpholin-4-yl)but-2-enoic acid (CID 66375959) is (E)-4-(3-ethylsulfonylthiomorpholin-4-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-ethylsulfonylthiomorpholin-4-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-ethylsulfonylthiomorpholin-4-yl)but-2-enoic acid is CCS(=O)(=O)C1CSCCN1C/C=C/C(=O)O.
What is the InChIKey of (E)-4-(3-ethylsulfonylthiomorpholin-4-yl)but-2-enoic acid?
The InChIKey is ZKRWIJSZZHDBLU-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H17NO4S2/c1-2-17(14,15)9-8-16-7-6-11(9)5-3-4-10(12)13/h3-4,9H,2,5-8H2,1H3,(H,12,13)/b4-3+.
What are the key properties of (E)-4-(3-ethylsulfonylthiomorpholin-4-yl)but-2-enoic acid?
(E)-4-(3-ethylsulfonylthiomorpholin-4-yl)but-2-enoic acid has a molecular weight of 279.38 g/mol, XLogP of 0.44, 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)but-2-enoic acid is sourced from PubChem (CID 66375959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).