1-(4-chloro-3-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol

C15H16ClNO2S — CID 43842274

IUPAC1-(4-chloro-3-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
SMILESCc1cc(OCC(O)CSc2ccccn2)ccc1Cl
InChIInChI=1S/C15H16ClNO2S/c1-11-8-13(5-6-14(11)16)19-9-12(18)10-20-15-4-2-3-7-17-15/h2-8,12,18H,9-10H2,1H3
InChIKeyUJBKQXXBYNBJSZ-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.58
Rot. Bonds6

About 1-(4-chloro-3-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol

1-(4-chloro-3-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol (PubChem CID 43842274) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
PubChem CID43842274
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name1-(4-chloro-3-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
SMILESCc1cc(OCC(O)CSc2ccccn2)ccc1Cl
InChIInChI=1S/C15H16ClNO2S/c1-11-8-13(5-6-14(11)16)19-9-12(18)10-20-15-4-2-3-7-17-15/h2-8,12,18H,9-10H2,1H3
InChIKeyUJBKQXXBYNBJSZ-UHFFFAOYSA-N
XLogP3.58
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
The IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol (CID 43842274) is 1-(4-chloro-3-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(4-chloro-3-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
The canonical SMILES for 1-(4-chloro-3-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol is Cc1cc(OCC(O)CSc2ccccn2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
The InChIKey is UJBKQXXBYNBJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-11-8-13(5-6-14(11)16)19-9-12(18)10-20-15-4-2-3-7-17-15/h2-8,12,18H,9-10H2,1H3.
What are the key properties of 1-(4-chloro-3-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol?
1-(4-chloro-3-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol has a molecular weight of 309.82 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 43842274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).