1-(4-benzylphenoxy)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol

C24H26O4S — CID 70688542

IUPAC1-(4-benzylphenoxy)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1ccc(SCC(O)COc2ccc(Cc3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C24H26O4S/c1-26-22-12-13-24(23(15-22)27-2)29-17-20(25)16-28-21-10-8-19(9-11-21)14-18-6-4-3-5-7-18/h3-13,15,20,25H,14,16-17H2,1-2H3
InChIKeyQZZICSPLKHDKDB-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.83
Rot. Bonds10

About 1-(4-benzylphenoxy)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol

1-(4-benzylphenoxy)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol (PubChem CID 70688542) has the molecular formula C24H26O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-(4-benzylphenoxy)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4-benzylphenoxy)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol
PubChem CID70688542
Molecular FormulaC24H26O4S
Molecular Weight410.54 g/mol
Exact Mass410.16
IUPAC Name1-(4-benzylphenoxy)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1ccc(SCC(O)COc2ccc(Cc3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C24H26O4S/c1-26-22-12-13-24(23(15-22)27-2)29-17-20(25)16-28-21-10-8-19(9-11-21)14-18-6-4-3-5-7-18/h3-13,15,20,25H,14,16-17H2,1-2H3
InChIKeyQZZICSPLKHDKDB-UHFFFAOYSA-N
XLogP4.83
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylphenoxy)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(4-benzylphenoxy)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol (CID 70688542) is 1-(4-benzylphenoxy)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(4-benzylphenoxy)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(4-benzylphenoxy)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol is COc1ccc(SCC(O)COc2ccc(Cc3ccccc3)cc2)c(OC)c1.
What is the InChIKey of 1-(4-benzylphenoxy)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol?
The InChIKey is QZZICSPLKHDKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4S/c1-26-22-12-13-24(23(15-22)27-2)29-17-20(25)16-28-21-10-8-19(9-11-21)14-18-6-4-3-5-7-18/h3-13,15,20,25H,14,16-17H2,1-2H3.
What are the key properties of 1-(4-benzylphenoxy)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol?
1-(4-benzylphenoxy)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol has a molecular weight of 410.54 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylphenoxy)-3-(2,4-dimethoxyphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 70688542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).