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

C5H13ClO4 — CID 159289290

IUPAC2-chloroethanol;propane-1,2,3-triol
SMILESOCC(O)CO.OCCCl
InChIInChI=1S/C3H8O3.C2H5ClO/c4-1-3(6)2-5;3-1-2-4/h3-6H,1-2H2;4H,1-2H2
InChIKeyKZXFVCPEOQCEAF-UHFFFAOYSA-N
MW172.61 g/mol
LogP-1.45
Rot. Bonds3

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

2-chloroethanol;propane-1,2,3-triol (PubChem CID 159289290) has the molecular formula C5H13ClO4 and a molecular weight of 172.61 g/mol. Its IUPAC name is 2-chloroethanol;propane-1,2,3-triol.

Molecular Properties

Compound Name2-chloroethanol;propane-1,2,3-triol
PubChem CID159289290
Molecular FormulaC5H13ClO4
Molecular Weight172.61 g/mol
Exact Mass172.05
IUPAC Name2-chloroethanol;propane-1,2,3-triol
SMILESOCC(O)CO.OCCCl
InChIInChI=1S/C3H8O3.C2H5ClO/c4-1-3(6)2-5;3-1-2-4/h3-6H,1-2H2;4H,1-2H2
InChIKeyKZXFVCPEOQCEAF-UHFFFAOYSA-N
XLogP-1.45
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloroethanol;propane-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propane-1,2,3-triol;tetrahydrochloride
CID 163704230
CID 160843248
CID 160843248
gold;propane-1,2,3-triol
CID 87239797
(propane-1,2,3-triol);pentahydrochloride
CID 173419242
propane-1,2,3-triol;trichlororuthenium
CID 175099214
magnesium;propane-1,2,3-triol;dihydroxide
CID 159793120
bis(propane-1,2,3-triol);titanium;hydrate
CID 10422057
iron(2+);oxygen(2-);propane-1,2,3-triol
CID 157365497
CID 172765682
CID 172765682
potassium;propane-1,2,3-triol;bromide
CID 160591555
potassium;hydride;propane-1,2,3-triol
CID 173019679
molybdenum;propane-1,2,3-triol;hydrate
CID 172843449

Frequently Asked Questions

What is the IUPAC name of 2-chloroethanol;propane-1,2,3-triol?
The IUPAC name of 2-chloroethanol;propane-1,2,3-triol (CID 159289290) is 2-chloroethanol;propane-1,2,3-triol.
What is the SMILES notation for 2-chloroethanol;propane-1,2,3-triol?
The canonical SMILES for 2-chloroethanol;propane-1,2,3-triol is OCC(O)CO.OCCCl.
What is the InChIKey of 2-chloroethanol;propane-1,2,3-triol?
The InChIKey is KZXFVCPEOQCEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3.C2H5ClO/c4-1-3(6)2-5;3-1-2-4/h3-6H,1-2H2;4H,1-2H2.
What are the key properties of 2-chloroethanol;propane-1,2,3-triol?
2-chloroethanol;propane-1,2,3-triol has a molecular weight of 172.61 g/mol, XLogP of -1.45, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethanol;propane-1,2,3-triol is sourced from PubChem (CID 159289290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).