1-[2-(4-chlorophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride

C16H19Cl2NO3S — CID 71779648

IUPAC1-[2-(4-chlorophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride
SMILESCl.OC(COCCOc1ccc(Cl)cc1)CSc1ccccn1
InChIInChI=1S/C16H18ClNO3S.ClH/c17-13-4-6-15(7-5-13)21-10-9-20-11-14(19)12-22-16-3-1-2-8-18-16;/h1-8,14,19H,9-12H2;1H
InChIKeyOZRAASYITITNTO-UHFFFAOYSA-N
MW376.31 g/mol
LogP3.71
Rot. Bonds9

About 1-[2-(4-chlorophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride

1-[2-(4-chlorophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride (PubChem CID 71779648) has the molecular formula C16H19Cl2NO3S and a molecular weight of 376.31 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride
PubChem CID71779648
Molecular FormulaC16H19Cl2NO3S
Molecular Weight376.31 g/mol
Exact Mass375.05
IUPAC Name1-[2-(4-chlorophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride
SMILESCl.OC(COCCOc1ccc(Cl)cc1)CSc1ccccn1
InChIInChI=1S/C16H18ClNO3S.ClH/c17-13-4-6-15(7-5-13)21-10-9-20-11-14(19)12-22-16-3-1-2-8-18-16;/h1-8,14,19H,9-12H2;1H
InChIKeyOZRAASYITITNTO-UHFFFAOYSA-N
XLogP3.71
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride (CID 71779648) is 1-[2-(4-chlorophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride is Cl.OC(COCCOc1ccc(Cl)cc1)CSc1ccccn1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride?
The InChIKey is OZRAASYITITNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3S.ClH/c17-13-4-6-15(7-5-13)21-10-9-20-11-14(19)12-22-16-3-1-2-8-18-16;/h1-8,14,19H,9-12H2;1H.
What are the key properties of 1-[2-(4-chlorophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride?
1-[2-(4-chlorophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride has a molecular weight of 376.31 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride is sourced from PubChem (CID 71779648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).