2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid

C14H17NO4S — CID 72859395

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid
SMILESO=C(O)C(c1ccc2c(c1)OCCO2)N1CCSCC1
InChIInChI=1S/C14H17NO4S/c16-14(17)13(15-3-7-20-8-4-15)10-1-2-11-12(9-10)19-6-5-18-11/h1-2,9,13H,3-8H2,(H,16,17)
InChIKeyWLNSDFWPPVNTKN-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.63
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid (PubChem CID 72859395) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid
PubChem CID72859395
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid
SMILESO=C(O)C(c1ccc2c(c1)OCCO2)N1CCSCC1
InChIInChI=1S/C14H17NO4S/c16-14(17)13(15-3-7-20-8-4-15)10-1-2-11-12(9-10)19-6-5-18-11/h1-2,9,13H,3-8H2,(H,16,17)
InChIKeyWLNSDFWPPVNTKN-UHFFFAOYSA-N
XLogP1.63
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid (CID 72859395) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid is O=C(O)C(c1ccc2c(c1)OCCO2)N1CCSCC1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid?
The InChIKey is WLNSDFWPPVNTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c16-14(17)13(15-3-7-20-8-4-15)10-1-2-11-12(9-10)19-6-5-18-11/h1-2,9,13H,3-8H2,(H,16,17).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid has a molecular weight of 295.36 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid is sourced from PubChem (CID 72859395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).