6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid

C12H11Cl2NO3S — CID 53276035

IUPAC6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSC(Cc2cc(Cl)cc(Cl)c2)C(=O)N1
InChIInChI=1S/C12H11Cl2NO3S/c13-7-1-6(2-8(14)4-7)3-10-11(16)15-9(5-19-10)12(17)18/h1-2,4,9-10H,3,5H2,(H,15,16)(H,17,18)
InChIKeyPUPMPBBWPYRJNY-UHFFFAOYSA-N
MW320.20 g/mol
LogP2.22
Rot. Bonds3

About 6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid

6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid (PubChem CID 53276035) has the molecular formula C12H11Cl2NO3S and a molecular weight of 320.20 g/mol. Its IUPAC name is 6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
PubChem CID53276035
Molecular FormulaC12H11Cl2NO3S
Molecular Weight320.20 g/mol
Exact Mass318.98
IUPAC Name6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSC(Cc2cc(Cl)cc(Cl)c2)C(=O)N1
InChIInChI=1S/C12H11Cl2NO3S/c13-7-1-6(2-8(14)4-7)3-10-11(16)15-9(5-19-10)12(17)18/h1-2,4,9-10H,3,5H2,(H,15,16)(H,17,18)
InChIKeyPUPMPBBWPYRJNY-UHFFFAOYSA-N
XLogP2.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-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 6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
The IUPAC name of 6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid (CID 53276035) is 6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid.
What is the SMILES notation for 6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
The canonical SMILES for 6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid is O=C(O)C1CSC(Cc2cc(Cl)cc(Cl)c2)C(=O)N1.
What is the InChIKey of 6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
The InChIKey is PUPMPBBWPYRJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO3S/c13-7-1-6(2-8(14)4-7)3-10-11(16)15-9(5-19-10)12(17)18/h1-2,4,9-10H,3,5H2,(H,15,16)(H,17,18).
What are the key properties of 6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid has a molecular weight of 320.20 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 53276035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).