2-[4-[1-(4-methoxyphenyl)ethyl]thiomorpholin-3-yl]acetic acid

C15H21NO3S — CID 66421382

IUPAC2-[4-[1-(4-methoxyphenyl)ethyl]thiomorpholin-3-yl]acetic acid
SMILESCOc1ccc(C(C)N2CCSCC2CC(=O)O)cc1
InChIInChI=1S/C15H21NO3S/c1-11(12-3-5-14(19-2)6-4-12)16-7-8-20-10-13(16)9-15(17)18/h3-6,11,13H,7-10H2,1-2H3,(H,17,18)
InChIKeyREFIZESLPIESHZ-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.65
Rot. Bonds5

About 2-[4-[1-(4-methoxyphenyl)ethyl]thiomorpholin-3-yl]acetic acid

2-[4-[1-(4-methoxyphenyl)ethyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66421382) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-[4-[1-(4-methoxyphenyl)ethyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(4-methoxyphenyl)ethyl]thiomorpholin-3-yl]acetic acid
PubChem CID66421382
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-[4-[1-(4-methoxyphenyl)ethyl]thiomorpholin-3-yl]acetic acid
SMILESCOc1ccc(C(C)N2CCSCC2CC(=O)O)cc1
InChIInChI=1S/C15H21NO3S/c1-11(12-3-5-14(19-2)6-4-12)16-7-8-20-10-13(16)9-15(17)18/h3-6,11,13H,7-10H2,1-2H3,(H,17,18)
InChIKeyREFIZESLPIESHZ-UHFFFAOYSA-N
XLogP2.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[1-(4-methoxyphenyl)ethyl]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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-methoxyphenyl)ethyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[1-(4-methoxyphenyl)ethyl]thiomorpholin-3-yl]acetic acid (CID 66421382) is 2-[4-[1-(4-methoxyphenyl)ethyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(4-methoxyphenyl)ethyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(4-methoxyphenyl)ethyl]thiomorpholin-3-yl]acetic acid is COc1ccc(C(C)N2CCSCC2CC(=O)O)cc1.
What is the InChIKey of 2-[4-[1-(4-methoxyphenyl)ethyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is REFIZESLPIESHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(12-3-5-14(19-2)6-4-12)16-7-8-20-10-13(16)9-15(17)18/h3-6,11,13H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[1-(4-methoxyphenyl)ethyl]thiomorpholin-3-yl]acetic acid?
2-[4-[1-(4-methoxyphenyl)ethyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 295.40 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methoxyphenyl)ethyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66421382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).