4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid

C13H16FNO2S — CID 114346538

IUPAC4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid
SMILESCc1cc(F)ccc1CN1CCSCC1C(=O)O
InChIInChI=1S/C13H16FNO2S/c1-9-6-11(14)3-2-10(9)7-15-4-5-18-8-12(15)13(16)17/h2-3,6,12H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyOLCZBFQMGIYJCQ-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.14
Rot. Bonds3

About 4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid

4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid (PubChem CID 114346538) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid
PubChem CID114346538
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Name4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid
SMILESCc1cc(F)ccc1CN1CCSCC1C(=O)O
InChIInChI=1S/C13H16FNO2S/c1-9-6-11(14)3-2-10(9)7-15-4-5-18-8-12(15)13(16)17/h2-3,6,12H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyOLCZBFQMGIYJCQ-UHFFFAOYSA-N
XLogP2.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[(5-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 105372473
4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906331
1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056522
1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107440024
4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid
CID 82905294
4-[(5-methylfuran-2-yl)methyl]thiomorpholine-3-carboxylic acid
CID 82906613
2-[4-[(2,4-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66421183
4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid
CID 107118842
4-[(4-tert-butylphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906393
4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82905963
1-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908716
4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906012

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid (CID 114346538) is 4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid is Cc1cc(F)ccc1CN1CCSCC1C(=O)O.
What is the InChIKey of 4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid?
The InChIKey is OLCZBFQMGIYJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c1-9-6-11(14)3-2-10(9)7-15-4-5-18-8-12(15)13(16)17/h2-3,6,12H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid?
4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 114346538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).