1-iodoethanol;propane-1,2,3-triol

C5H13IO4 — CID 175431347

IUPAC1-iodoethanol;propane-1,2,3-triol
SMILESCC(O)I.OCC(O)CO
InChIInChI=1S/C3H8O3.C2H5IO/c4-1-3(6)2-5;1-2(3)4/h3-6H,1-2H2;2,4H,1H3
InChIKeyOWAQTVBJJHWSMO-UHFFFAOYSA-N
MW264.06 g/mol
LogP-0.91
Rot. Bonds2

About 1-iodoethanol;propane-1,2,3-triol

1-iodoethanol;propane-1,2,3-triol (PubChem CID 175431347) has the molecular formula C5H13IO4 and a molecular weight of 264.06 g/mol. Its IUPAC name is 1-iodoethanol;propane-1,2,3-triol.

Molecular Properties

Compound Name1-iodoethanol;propane-1,2,3-triol
PubChem CID175431347
Molecular FormulaC5H13IO4
Molecular Weight264.06 g/mol
Exact Mass263.99
IUPAC Name1-iodoethanol;propane-1,2,3-triol
SMILESCC(O)I.OCC(O)CO
InChIInChI=1S/C3H8O3.C2H5IO/c4-1-3(6)2-5;1-2(3)4/h3-6H,1-2H2;2,4H,1H3
InChIKeyOWAQTVBJJHWSMO-UHFFFAOYSA-N
XLogP-0.91
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.06
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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propane-1,2,3-triol;tetrahydrochloride
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CID 160843248
CID 160843248
gold;propane-1,2,3-triol
CID 87239797
(propane-1,2,3-triol);pentahydrochloride
CID 173419242
calcium;propane-1,2-diol;propane-1,2,3-triol;dichloride;pentahydrate
CID 159139336
iron(2+);oxygen(2-);propane-1,2,3-triol
CID 157365497
bis(propane-1,2,3-triol);titanium;hydrate
CID 10422057
potassium;hydride;propane-1,2,3-triol
CID 173019679
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Frequently Asked Questions

What is the IUPAC name of 1-iodoethanol;propane-1,2,3-triol?
The IUPAC name of 1-iodoethanol;propane-1,2,3-triol (CID 175431347) is 1-iodoethanol;propane-1,2,3-triol.
What is the SMILES notation for 1-iodoethanol;propane-1,2,3-triol?
The canonical SMILES for 1-iodoethanol;propane-1,2,3-triol is CC(O)I.OCC(O)CO.
What is the InChIKey of 1-iodoethanol;propane-1,2,3-triol?
The InChIKey is OWAQTVBJJHWSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3.C2H5IO/c4-1-3(6)2-5;1-2(3)4/h3-6H,1-2H2;2,4H,1H3.
What are the key properties of 1-iodoethanol;propane-1,2,3-triol?
1-iodoethanol;propane-1,2,3-triol has a molecular weight of 264.06 g/mol, XLogP of -0.91, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodoethanol;propane-1,2,3-triol is sourced from PubChem (CID 175431347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).