4-[2-(4-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid

C14H16BrNO4S — CID 78979943

IUPAC4-[2-(4-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C14H16BrNO4S/c1-9(20-11-4-2-10(15)3-5-11)13(17)16-6-7-21-8-12(16)14(18)19/h2-5,9,12H,6-8H2,1H3,(H,18,19)
InChIKeyOAKINBBNFPIVFV-UHFFFAOYSA-N
MW374.26 g/mol
LogP2.24
Rot. Bonds4

About 4-[2-(4-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid

4-[2-(4-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid (PubChem CID 78979943) has the molecular formula C14H16BrNO4S and a molecular weight of 374.26 g/mol. Its IUPAC name is 4-[2-(4-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid
PubChem CID78979943
Molecular FormulaC14H16BrNO4S
Molecular Weight374.26 g/mol
Exact Mass373.00
IUPAC Name4-[2-(4-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C14H16BrNO4S/c1-9(20-11-4-2-10(15)3-5-11)13(17)16-6-7-21-8-12(16)14(18)19/h2-5,9,12H,6-8H2,1H3,(H,18,19)
InChIKeyOAKINBBNFPIVFV-UHFFFAOYSA-N
XLogP2.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(4-bromophenoxy)propanoyl]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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(4-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid (CID 78979943) is 4-[2-(4-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(4-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(4-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid is CC(Oc1ccc(Br)cc1)C(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[2-(4-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is OAKINBBNFPIVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4S/c1-9(20-11-4-2-10(15)3-5-11)13(17)16-6-7-21-8-12(16)14(18)19/h2-5,9,12H,6-8H2,1H3,(H,18,19).
What are the key properties of 4-[2-(4-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid?
4-[2-(4-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 374.26 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78979943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).