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

C22H21ClO2S — CID 70682178

IUPAC1-(4-benzylphenoxy)-3-(4-chlorophenyl)sulfanylpropan-2-ol
SMILESOC(COc1ccc(Cc2ccccc2)cc1)CSc1ccc(Cl)cc1
InChIInChI=1S/C22H21ClO2S/c23-19-8-12-22(13-9-19)26-16-20(24)15-25-21-10-6-18(7-11-21)14-17-4-2-1-3-5-17/h1-13,20,24H,14-16H2
InChIKeyXSGZXALUPQWMMP-UHFFFAOYSA-N
MW384.93 g/mol
LogP5.46
Rot. Bonds8

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

1-(4-benzylphenoxy)-3-(4-chlorophenyl)sulfanylpropan-2-ol (PubChem CID 70682178) has the molecular formula C22H21ClO2S and a molecular weight of 384.93 g/mol. Its IUPAC name is 1-(4-benzylphenoxy)-3-(4-chlorophenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4-benzylphenoxy)-3-(4-chlorophenyl)sulfanylpropan-2-ol
PubChem CID70682178
Molecular FormulaC22H21ClO2S
Molecular Weight384.93 g/mol
Exact Mass384.10
IUPAC Name1-(4-benzylphenoxy)-3-(4-chlorophenyl)sulfanylpropan-2-ol
SMILESOC(COc1ccc(Cc2ccccc2)cc1)CSc1ccc(Cl)cc1
InChIInChI=1S/C22H21ClO2S/c23-19-8-12-22(13-9-19)26-16-20(24)15-25-21-10-6-18(7-11-21)14-17-4-2-1-3-5-17/h1-13,20,24H,14-16H2
InChIKeyXSGZXALUPQWMMP-UHFFFAOYSA-N
XLogP5.46
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.93
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzeneethanol, beta-(4-((4-chlorophenyl)methyl)phenoxy)-, (+-)-
CID 3054653
1-(4-Benzylphenoxy)-3-(2-chlorophenyl)sulfanylpropan-2-ol
CID 70684290
4-[2-Hydroxy-3-(4-phenylphenoxy)propyl]sulfanylphenol
CID 14848950
2-[2-Hydroxy-3-(4-phenylphenoxy)propyl]sulfanylphenol
CID 21570703
1-(4-Methoxyphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol
CID 70682177
1-(4-Benzylphenoxy)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol
CID 70684291
1-(4-Benzylphenoxy)-3-(2-ethylphenyl)sulfanylpropan-2-ol
CID 70684292
1-(4-Methylphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol
CID 70686440
1-(4-Benzylphenoxy)-3-(4-ethylphenyl)sulfanylpropan-2-ol
CID 70686441
1-(2-Methylphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol
CID 70688540
1-(4-Benzylphenoxy)-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 70688541
2-[3-(4-Benzylphenoxy)-2-hydroxypropyl]sulfanylphenol
CID 70692739

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylphenoxy)-3-(4-chlorophenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(4-benzylphenoxy)-3-(4-chlorophenyl)sulfanylpropan-2-ol (CID 70682178) is 1-(4-benzylphenoxy)-3-(4-chlorophenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(4-benzylphenoxy)-3-(4-chlorophenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(4-benzylphenoxy)-3-(4-chlorophenyl)sulfanylpropan-2-ol is OC(COc1ccc(Cc2ccccc2)cc1)CSc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-benzylphenoxy)-3-(4-chlorophenyl)sulfanylpropan-2-ol?
The InChIKey is XSGZXALUPQWMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO2S/c23-19-8-12-22(13-9-19)26-16-20(24)15-25-21-10-6-18(7-11-21)14-17-4-2-1-3-5-17/h1-13,20,24H,14-16H2.
What are the key properties of 1-(4-benzylphenoxy)-3-(4-chlorophenyl)sulfanylpropan-2-ol?
1-(4-benzylphenoxy)-3-(4-chlorophenyl)sulfanylpropan-2-ol has a molecular weight of 384.93 g/mol, XLogP of 5.46, 8 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-chlorophenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 70682178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).