1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid

C₂₂H₃₁NO₈S — CID 159562497

About 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid

1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 159562497) has the molecular formula C₂₂H₃₁NO₈S and a molecular weight of 469.56 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 159562497
• Molecular Formula: C₂₂H₃₁NO₈S
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.18
• IUPAC Name: 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: O=C(O)CC(O)(CC(=O)O)C(=O)O.c1cc2c(c(OCCN3CCCCC3)c1)SCCC2
• InChI: InChI=1S/C16H23NOS.C6H8O7/c1-2-9-17(10-3-1)11-12-18-15-8-4-6-14-7-5-13-19-16(14)15;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6,8H,1-3,5,7,9-13H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: MGUKBXIPJATXPI-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 144.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 159562497) is 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.c1cc2c(c(OCCN3CCCCC3)c1)SCCC2.

What is the InChIKey of 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is MGUKBXIPJATXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS.C6H8O7/c1-2-9-17(10-3-1)11-12-18-15-8-4-6-14-7-5-13-19-16(14)15;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6,8H,1-3,5,7,9-13H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid?

1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 469.56 g/mol, XLogP of 2.34, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 159562497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159562497 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.