2-[3-(4-benzylphenoxy)-2-hydroxypropyl]sulfanylphenol

C22H22O3S — CID 70692739

IUPAC2-[3-(4-benzylphenoxy)-2-hydroxypropyl]sulfanylphenol
SMILESOc1ccccc1SCC(O)COc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H22O3S/c23-19(16-26-22-9-5-4-8-21(22)24)15-25-20-12-10-18(11-13-20)14-17-6-2-1-3-7-17/h1-13,19,23-24H,14-16H2
InChIKeyKZJOMIBFANQCLX-UHFFFAOYSA-N
MW366.48 g/mol
LogP4.51
Rot. Bonds8

About 2-[3-(4-benzylphenoxy)-2-hydroxypropyl]sulfanylphenol

2-[3-(4-benzylphenoxy)-2-hydroxypropyl]sulfanylphenol (PubChem CID 70692739) has the molecular formula C22H22O3S and a molecular weight of 366.48 g/mol. Its IUPAC name is 2-[3-(4-benzylphenoxy)-2-hydroxypropyl]sulfanylphenol.

Molecular Properties

Compound Name2-[3-(4-benzylphenoxy)-2-hydroxypropyl]sulfanylphenol
PubChem CID70692739
Molecular FormulaC22H22O3S
Molecular Weight366.48 g/mol
Exact Mass366.13
IUPAC Name2-[3-(4-benzylphenoxy)-2-hydroxypropyl]sulfanylphenol
SMILESOc1ccccc1SCC(O)COc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H22O3S/c23-19(16-26-22-9-5-4-8-21(22)24)15-25-20-12-10-18(11-13-20)14-17-6-2-1-3-7-17/h1-13,19,23-24H,14-16H2
InChIKeyKZJOMIBFANQCLX-UHFFFAOYSA-N
XLogP4.51
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylphenoxy)-2-hydroxypropyl]sulfanylphenol?
The IUPAC name of 2-[3-(4-benzylphenoxy)-2-hydroxypropyl]sulfanylphenol (CID 70692739) is 2-[3-(4-benzylphenoxy)-2-hydroxypropyl]sulfanylphenol.
What is the SMILES notation for 2-[3-(4-benzylphenoxy)-2-hydroxypropyl]sulfanylphenol?
The canonical SMILES for 2-[3-(4-benzylphenoxy)-2-hydroxypropyl]sulfanylphenol is Oc1ccccc1SCC(O)COc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 2-[3-(4-benzylphenoxy)-2-hydroxypropyl]sulfanylphenol?
The InChIKey is KZJOMIBFANQCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3S/c23-19(16-26-22-9-5-4-8-21(22)24)15-25-20-12-10-18(11-13-20)14-17-6-2-1-3-7-17/h1-13,19,23-24H,14-16H2.
What are the key properties of 2-[3-(4-benzylphenoxy)-2-hydroxypropyl]sulfanylphenol?
2-[3-(4-benzylphenoxy)-2-hydroxypropyl]sulfanylphenol has a molecular weight of 366.48 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylphenoxy)-2-hydroxypropyl]sulfanylphenol is sourced from PubChem (CID 70692739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).