1-(4-methylphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol

C22H22O2S — CID 70686440

IUPAC1-(4-methylphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol
SMILESCc1ccc(SCC(O)COc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C22H22O2S/c1-17-7-13-22(14-8-17)25-16-20(23)15-24-21-11-9-19(10-12-21)18-5-3-2-4-6-18/h2-14,20,23H,15-16H2,1H3
InChIKeyOYQSOOWOHUNCSN-UHFFFAOYSA-N
MW350.48 g/mol
LogP5.19
Rot. Bonds7

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

1-(4-methylphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol (PubChem CID 70686440) has the molecular formula C22H22O2S and a molecular weight of 350.48 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol
PubChem CID70686440
Molecular FormulaC22H22O2S
Molecular Weight350.48 g/mol
Exact Mass350.13
IUPAC Name1-(4-methylphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol
SMILESCc1ccc(SCC(O)COc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C22H22O2S/c1-17-7-13-22(14-8-17)25-16-20(23)15-24-21-11-9-19(10-12-21)18-5-3-2-4-6-18/h2-14,20,23H,15-16H2,1H3
InChIKeyOYQSOOWOHUNCSN-UHFFFAOYSA-N
XLogP5.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.48
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol?
The IUPAC name of 1-(4-methylphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol (CID 70686440) is 1-(4-methylphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(4-methylphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol?
The canonical SMILES for 1-(4-methylphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol is Cc1ccc(SCC(O)COc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol?
The InChIKey is OYQSOOWOHUNCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2S/c1-17-7-13-22(14-8-17)25-16-20(23)15-24-21-11-9-19(10-12-21)18-5-3-2-4-6-18/h2-14,20,23H,15-16H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol?
1-(4-methylphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol has a molecular weight of 350.48 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol is sourced from PubChem (CID 70686440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).