2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid)

C21H44O10S3 — CID 162141314

About 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid)

2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid) (PubChem CID 162141314) has the molecular formula C21H44O10S3 and a molecular weight of 552.77 g/mol. Its IUPAC name is 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid).

Molecular Properties

• Compound Name: 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid)
• PubChem CID: 162141314
• Molecular Formula: C21H44O10S3
• Molecular Weight: 552.77 g/mol
• Exact Mass: 552.21
• IUPAC Name: 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid)
• SMILES: CC(O)COC(C)COC(C)CO.CC(S)CC(=O)O.CC(S)CC(=O)O.CC(S)CC(=O)O
• InChI: InChI=1S/C9H20O4.3C4H8O2S/c1-7(11)5-12-9(3)6-13-8(2)4-10;3*1-3(7)2-4(5)6/h7-11H,4-6H2,1-3H3;3*3,7H,2H2,1H3,(H,5,6)
• InChIKey: ZJYQKLDLTVMSEX-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 170.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.77
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid)?

The IUPAC name of 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid) (CID 162141314) is 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid).

What is the SMILES notation for 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid)?

The canonical SMILES for 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid) is CC(O)COC(C)COC(C)CO.CC(S)CC(=O)O.CC(S)CC(=O)O.CC(S)CC(=O)O.

What is the InChIKey of 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid)?

The InChIKey is ZJYQKLDLTVMSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4.3C4H8O2S/c1-7(11)5-12-9(3)6-13-8(2)4-10;3*1-3(7)2-4(5)6/h7-11H,4-6H2,1-3H3;3*3,7H,2H2,1H3,(H,5,6).

What are the key properties of 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid)?

2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid) has a molecular weight of 552.77 g/mol, XLogP of 2.51, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid) is sourced from PubChem (CID 162141314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).