3-[2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid

C16H20FNO2S — CID 77020613

IUPAC3-[2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESCC1CN(Cc2ccc(F)cc2C=CC(=O)O)CC(C)S1
InChIInChI=1S/C16H20FNO2S/c1-11-8-18(9-12(2)21-11)10-14-3-5-15(17)7-13(14)4-6-16(19)20/h3-7,11-12H,8-10H2,1-2H3,(H,19,20)
InChIKeyMURFGLWKAOZVFY-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.25
Rot. Bonds4

About 3-[2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid

3-[2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 77020613) has the molecular formula C16H20FNO2S and a molecular weight of 309.41 g/mol. Its IUPAC name is 3-[2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
PubChem CID77020613
Molecular FormulaC16H20FNO2S
Molecular Weight309.41 g/mol
Exact Mass309.12
IUPAC Name3-[2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESCC1CN(Cc2ccc(F)cc2C=CC(=O)O)CC(C)S1
InChIInChI=1S/C16H20FNO2S/c1-11-8-18(9-12(2)21-11)10-14-3-5-15(17)7-13(14)4-6-16(19)20/h3-7,11-12H,8-10H2,1-2H3,(H,19,20)
InChIKeyMURFGLWKAOZVFY-UHFFFAOYSA-N
XLogP3.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]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 3-[2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid (CID 77020613) is 3-[2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid is CC1CN(Cc2ccc(F)cc2C=CC(=O)O)CC(C)S1.
What is the InChIKey of 3-[2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is MURFGLWKAOZVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2S/c1-11-8-18(9-12(2)21-11)10-14-3-5-15(17)7-13(14)4-6-16(19)20/h3-7,11-12H,8-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid?
3-[2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 309.41 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 77020613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).