1-(4-chlorophenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol

C15H17ClN2O2S — CID 2842498

IUPAC1-(4-chlorophenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol
SMILESCc1cc(C)nc(SCC(O)COc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H17ClN2O2S/c1-10-7-11(2)18-15(17-10)21-9-13(19)8-20-14-5-3-12(16)4-6-14/h3-7,13,19H,8-9H2,1-2H3
InChIKeyPOZIBVVTSQIPAF-UHFFFAOYSA-N
MW324.83 g/mol
LogP3.28
Rot. Bonds6

About 1-(4-chlorophenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol

1-(4-chlorophenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol (PubChem CID 2842498) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol
PubChem CID2842498
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name1-(4-chlorophenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol
SMILESCc1cc(C)nc(SCC(O)COc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H17ClN2O2S/c1-10-7-11(2)18-15(17-10)21-9-13(19)8-20-14-5-3-12(16)4-6-14/h3-7,13,19H,8-9H2,1-2H3
InChIKeyPOZIBVVTSQIPAF-UHFFFAOYSA-N
XLogP3.28
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol?
The IUPAC name of 1-(4-chlorophenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol (CID 2842498) is 1-(4-chlorophenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(4-chlorophenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol is Cc1cc(C)nc(SCC(O)COc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol?
The InChIKey is POZIBVVTSQIPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-10-7-11(2)18-15(17-10)21-9-13(19)8-20-14-5-3-12(16)4-6-14/h3-7,13,19H,8-9H2,1-2H3.
What are the key properties of 1-(4-chlorophenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol?
1-(4-chlorophenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol has a molecular weight of 324.83 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol is sourced from PubChem (CID 2842498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).