ethane-1,1,1-triol;hydrochloride

C2H7ClO3 — CID 21272946

IUPACethane-1,1,1-triol;hydrochloride
SMILESCC(O)(O)O.Cl
InChIInChI=1S/C2H6O3.ClH/c1-2(3,4)5;/h3-5H,1H3;1H
InChIKeyVCAWNQYLMLBFST-UHFFFAOYSA-N
MW114.53 g/mol
LogP-0.94
Rot. Bonds

About ethane-1,1,1-triol;hydrochloride

ethane-1,1,1-triol;hydrochloride (PubChem CID 21272946) has the molecular formula C2H7ClO3 and a molecular weight of 114.53 g/mol. Its IUPAC name is ethane-1,1,1-triol;hydrochloride.

Molecular Properties

Compound Nameethane-1,1,1-triol;hydrochloride
PubChem CID21272946
Molecular FormulaC2H7ClO3
Molecular Weight114.53 g/mol
Exact Mass114.01
IUPAC Nameethane-1,1,1-triol;hydrochloride
SMILESCC(O)(O)O.Cl
InChIInChI=1S/C2H6O3.ClH/c1-2(3,4)5;/h3-5H,1H3;1H
InChIKeyVCAWNQYLMLBFST-UHFFFAOYSA-N
XLogP-0.94
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.53
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane-1,1,1-triol;hydrochloride?
The IUPAC name of ethane-1,1,1-triol;hydrochloride (CID 21272946) is ethane-1,1,1-triol;hydrochloride.
What is the SMILES notation for ethane-1,1,1-triol;hydrochloride?
The canonical SMILES for ethane-1,1,1-triol;hydrochloride is CC(O)(O)O.Cl.
What is the InChIKey of ethane-1,1,1-triol;hydrochloride?
The InChIKey is VCAWNQYLMLBFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O3.ClH/c1-2(3,4)5;/h3-5H,1H3;1H.
What are the key properties of ethane-1,1,1-triol;hydrochloride?
ethane-1,1,1-triol;hydrochloride has a molecular weight of 114.53 g/mol, XLogP of -0.94, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1,1-triol;hydrochloride is sourced from PubChem (CID 21272946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).