1-(4-benzylphenoxy)-3-(4-ethylphenyl)sulfanylpropan-2-ol

C24H26O2S — CID 70686441

IUPAC1-(4-benzylphenoxy)-3-(4-ethylphenyl)sulfanylpropan-2-ol
SMILESCCc1ccc(SCC(O)COc2ccc(Cc3ccccc3)cc2)cc1
InChIInChI=1S/C24H26O2S/c1-2-19-10-14-24(15-11-19)27-18-22(25)17-26-23-12-8-21(9-13-23)16-20-6-4-3-5-7-20/h3-15,22,25H,2,16-18H2,1H3
InChIKeyQTELXCUKEUFHMQ-UHFFFAOYSA-N
MW378.54 g/mol
LogP5.37
Rot. Bonds9

About 1-(4-benzylphenoxy)-3-(4-ethylphenyl)sulfanylpropan-2-ol

1-(4-benzylphenoxy)-3-(4-ethylphenyl)sulfanylpropan-2-ol (PubChem CID 70686441) has the molecular formula C24H26O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is 1-(4-benzylphenoxy)-3-(4-ethylphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4-benzylphenoxy)-3-(4-ethylphenyl)sulfanylpropan-2-ol
PubChem CID70686441
Molecular FormulaC24H26O2S
Molecular Weight378.54 g/mol
Exact Mass378.17
IUPAC Name1-(4-benzylphenoxy)-3-(4-ethylphenyl)sulfanylpropan-2-ol
SMILESCCc1ccc(SCC(O)COc2ccc(Cc3ccccc3)cc2)cc1
InChIInChI=1S/C24H26O2S/c1-2-19-10-14-24(15-11-19)27-18-22(25)17-26-23-12-8-21(9-13-23)16-20-6-4-3-5-7-20/h3-15,22,25H,2,16-18H2,1H3
InChIKeyQTELXCUKEUFHMQ-UHFFFAOYSA-N
XLogP5.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylphenoxy)-3-(4-ethylphenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(4-benzylphenoxy)-3-(4-ethylphenyl)sulfanylpropan-2-ol (CID 70686441) is 1-(4-benzylphenoxy)-3-(4-ethylphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(4-benzylphenoxy)-3-(4-ethylphenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(4-benzylphenoxy)-3-(4-ethylphenyl)sulfanylpropan-2-ol is CCc1ccc(SCC(O)COc2ccc(Cc3ccccc3)cc2)cc1.
What is the InChIKey of 1-(4-benzylphenoxy)-3-(4-ethylphenyl)sulfanylpropan-2-ol?
The InChIKey is QTELXCUKEUFHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O2S/c1-2-19-10-14-24(15-11-19)27-18-22(25)17-26-23-12-8-21(9-13-23)16-20-6-4-3-5-7-20/h3-15,22,25H,2,16-18H2,1H3.
What are the key properties of 1-(4-benzylphenoxy)-3-(4-ethylphenyl)sulfanylpropan-2-ol?
1-(4-benzylphenoxy)-3-(4-ethylphenyl)sulfanylpropan-2-ol has a molecular weight of 378.54 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylphenoxy)-3-(4-ethylphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 70686441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).