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

C21H44O10S3 — CID 162141314

IUPAC2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid)
SMILESCC(O)COC(C)COC(C)CO.CC(S)CC(=O)O.CC(S)CC(=O)O.CC(S)CC(=O)O
InChIInChI=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)
InChIKeyZJYQKLDLTVMSEX-UHFFFAOYSA-N
MW552.77 g/mol
LogP2.51
Rot. Bonds13

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 Name2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid)
PubChem CID162141314
Molecular FormulaC21H44O10S3
Molecular Weight552.77 g/mol
Exact Mass552.21
IUPAC Name2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid)
SMILESCC(O)COC(C)COC(C)CO.CC(S)CC(=O)O.CC(S)CC(=O)O.CC(S)CC(=O)O
InChIInChI=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)
InChIKeyZJYQKLDLTVMSEX-UHFFFAOYSA-N
XLogP2.51
TPSA170.82 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.77
LogP ≤ 52.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).