1-(2,4-dimethoxyphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol

C23H24O4S — CID 70684289

IUPAC1-(2,4-dimethoxyphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol
SMILESCOc1ccc(SCC(O)COc2ccc(-c3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C23H24O4S/c1-25-21-12-13-23(22(14-21)26-2)28-16-19(24)15-27-20-10-8-18(9-11-20)17-6-4-3-5-7-17/h3-14,19,24H,15-16H2,1-2H3
InChIKeyHUQVYIXQWGOXHC-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.90
Rot. Bonds9

About 1-(2,4-dimethoxyphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol

1-(2,4-dimethoxyphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol (PubChem CID 70684289) has the molecular formula C23H24O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol
PubChem CID70684289
Molecular FormulaC23H24O4S
Molecular Weight396.51 g/mol
Exact Mass396.14
IUPAC Name1-(2,4-dimethoxyphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol
SMILESCOc1ccc(SCC(O)COc2ccc(-c3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C23H24O4S/c1-25-21-12-13-23(22(14-21)26-2)28-16-19(24)15-27-20-10-8-18(9-11-20)17-6-4-3-5-7-17/h3-14,19,24H,15-16H2,1-2H3
InChIKeyHUQVYIXQWGOXHC-UHFFFAOYSA-N
XLogP4.90
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol?
The IUPAC name of 1-(2,4-dimethoxyphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol (CID 70684289) is 1-(2,4-dimethoxyphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol is COc1ccc(SCC(O)COc2ccc(-c3ccccc3)cc2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol?
The InChIKey is HUQVYIXQWGOXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4S/c1-25-21-12-13-23(22(14-21)26-2)28-16-19(24)15-27-20-10-8-18(9-11-20)17-6-4-3-5-7-17/h3-14,19,24H,15-16H2,1-2H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol?
1-(2,4-dimethoxyphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol has a molecular weight of 396.51 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol is sourced from PubChem (CID 70684289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).