1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride

C19H26ClNO3S — CID 45283810

IUPAC1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride
SMILESCOc1ccc(OCC(O)CSc2ccccn2)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C19H25NO3S.ClH/c1-19(2,3)16-11-15(22-4)8-9-17(16)23-12-14(21)13-24-18-7-5-6-10-20-18;/h5-11,14,21H,12-13H2,1-4H3;1H
InChIKeyJYGRCWYIJWRJOE-UHFFFAOYSA-N
MW383.94 g/mol
LogP4.34
Rot. Bonds7

About 1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride

1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride (PubChem CID 45283810) has the molecular formula C19H26ClNO3S and a molecular weight of 383.94 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride
PubChem CID45283810
Molecular FormulaC19H26ClNO3S
Molecular Weight383.94 g/mol
Exact Mass383.13
IUPAC Name1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride
SMILESCOc1ccc(OCC(O)CSc2ccccn2)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C19H25NO3S.ClH/c1-19(2,3)16-11-15(22-4)8-9-17(16)23-12-14(21)13-24-18-7-5-6-10-20-18;/h5-11,14,21H,12-13H2,1-4H3;1H
InChIKeyJYGRCWYIJWRJOE-UHFFFAOYSA-N
XLogP4.34
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.94
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride?
The IUPAC name of 1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride (CID 45283810) is 1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride?
The canonical SMILES for 1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride is COc1ccc(OCC(O)CSc2ccccn2)c(C(C)(C)C)c1.Cl.
What is the InChIKey of 1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride?
The InChIKey is JYGRCWYIJWRJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S.ClH/c1-19(2,3)16-11-15(22-4)8-9-17(16)23-12-14(21)13-24-18-7-5-6-10-20-18;/h5-11,14,21H,12-13H2,1-4H3;1H.
What are the key properties of 1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride?
1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride has a molecular weight of 383.94 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol;hydrochloride is sourced from PubChem (CID 45283810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).