(E)-3-[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid

C14H16FNO2S — CID 109375408

IUPAC(E)-3-[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1CN1CCSCC1
InChIInChI=1S/C14H16FNO2S/c15-13-3-1-12(10-16-5-7-19-8-6-16)11(9-13)2-4-14(17)18/h1-4,9H,5-8,10H2,(H,17,18)/b4-2+
InChIKeyDCRCABDGRORVSN-DUXPYHPUSA-N
MW281.35 g/mol
LogP2.47
Rot. Bonds4

About (E)-3-[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid

(E)-3-[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid (PubChem CID 109375408) has the molecular formula C14H16FNO2S and a molecular weight of 281.35 g/mol. Its IUPAC name is (E)-3-[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid
PubChem CID109375408
Molecular FormulaC14H16FNO2S
Molecular Weight281.35 g/mol
Exact Mass281.09
IUPAC Name(E)-3-[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1CN1CCSCC1
InChIInChI=1S/C14H16FNO2S/c15-13-3-1-12(10-16-5-7-19-8-6-16)11(9-13)2-4-14(17)18/h1-4,9H,5-8,10H2,(H,17,18)/b4-2+
InChIKeyDCRCABDGRORVSN-DUXPYHPUSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid (CID 109375408) is (E)-3-[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(F)ccc1CN1CCSCC1.
What is the InChIKey of (E)-3-[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is DCRCABDGRORVSN-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H16FNO2S/c15-13-3-1-12(10-16-5-7-19-8-6-16)11(9-13)2-4-14(17)18/h1-4,9H,5-8,10H2,(H,17,18)/b4-2+.
What are the key properties of (E)-3-[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid?
(E)-3-[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).