2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid

C13H15ClFNO2S — CID 114850994

IUPAC2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H15ClFNO2S/c14-10-2-1-9(12(15)5-10)7-16-3-4-19-8-11(16)6-13(17)18/h1-2,5,11H,3-4,6-8H2,(H,17,18)
InChIKeyPFPNCHFMJHKTHR-UHFFFAOYSA-N
MW303.79 g/mol
LogP2.87
Rot. Bonds4

About 2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid

2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid (PubChem CID 114850994) has the molecular formula C13H15ClFNO2S and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
PubChem CID114850994
Molecular FormulaC13H15ClFNO2S
Molecular Weight303.79 g/mol
Exact Mass303.05
IUPAC Name2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H15ClFNO2S/c14-10-2-1-9(12(15)5-10)7-16-3-4-19-8-11(16)6-13(17)18/h1-2,5,11H,3-4,6-8H2,(H,17,18)
InChIKeyPFPNCHFMJHKTHR-UHFFFAOYSA-N
XLogP2.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic 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

2-[4-[(4-chloro-2-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443371
2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66444778
2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445815
2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66420012
2-[4-[(2,4-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66421183
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 113277191
2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 114866950
2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114484659
2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445166
1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 114850863
2-[4-[(5-bromo-1H-indol-3-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66420981

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid (CID 114850994) is 2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1Cc1ccc(Cl)cc1F.
What is the InChIKey of 2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is PFPNCHFMJHKTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2S/c14-10-2-1-9(12(15)5-10)7-16-3-4-19-8-11(16)6-13(17)18/h1-2,5,11H,3-4,6-8H2,(H,17,18).
What are the key properties of 2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 303.79 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 114850994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).