4-thiomorpholin-4-ylbut-2-enoic acid

C8H13NO2S — CID 57315336

IUPAC4-thiomorpholin-4-ylbut-2-enoic acid
SMILESO=C(O)C=CCN1CCSCC1
InChIInChI=1S/C8H13NO2S/c10-8(11)2-1-3-9-4-6-12-7-5-9/h1-2H,3-7H2,(H,10,11)
InChIKeyDWPFAFXOPUIGTP-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.68
Rot. Bonds3

About 4-thiomorpholin-4-ylbut-2-enoic acid

4-thiomorpholin-4-ylbut-2-enoic acid (PubChem CID 57315336) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 4-thiomorpholin-4-ylbut-2-enoic acid.

Molecular Properties

Compound Name4-thiomorpholin-4-ylbut-2-enoic acid
PubChem CID57315336
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name4-thiomorpholin-4-ylbut-2-enoic acid
SMILESO=C(O)C=CCN1CCSCC1
InChIInChI=1S/C8H13NO2S/c10-8(11)2-1-3-9-4-6-12-7-5-9/h1-2H,3-7H2,(H,10,11)
InChIKeyDWPFAFXOPUIGTP-UHFFFAOYSA-N
XLogP0.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-thiomorpholin-4-ylbut-2-enoic acid?
The IUPAC name of 4-thiomorpholin-4-ylbut-2-enoic acid (CID 57315336) is 4-thiomorpholin-4-ylbut-2-enoic acid.
What is the SMILES notation for 4-thiomorpholin-4-ylbut-2-enoic acid?
The canonical SMILES for 4-thiomorpholin-4-ylbut-2-enoic acid is O=C(O)C=CCN1CCSCC1.
What is the InChIKey of 4-thiomorpholin-4-ylbut-2-enoic acid?
The InChIKey is DWPFAFXOPUIGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c10-8(11)2-1-3-9-4-6-12-7-5-9/h1-2H,3-7H2,(H,10,11).
What are the key properties of 4-thiomorpholin-4-ylbut-2-enoic acid?
4-thiomorpholin-4-ylbut-2-enoic acid has a molecular weight of 187.26 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiomorpholin-4-ylbut-2-enoic acid is sourced from PubChem (CID 57315336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).