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

C22H21ClO2S — CID 70684290

IUPAC1-(4-benzylphenoxy)-3-(2-chlorophenyl)sulfanylpropan-2-ol
SMILESOC(COc1ccc(Cc2ccccc2)cc1)CSc1ccccc1Cl
InChIInChI=1S/C22H21ClO2S/c23-21-8-4-5-9-22(21)26-16-19(24)15-25-20-12-10-18(11-13-20)14-17-6-2-1-3-7-17/h1-13,19,24H,14-16H2
InChIKeyAQHOTHAHFTXYGX-UHFFFAOYSA-N
MW384.93 g/mol
LogP5.46
Rot. Bonds8

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

1-(4-benzylphenoxy)-3-(2-chlorophenyl)sulfanylpropan-2-ol (PubChem CID 70684290) has the molecular formula C22H21ClO2S and a molecular weight of 384.93 g/mol. Its IUPAC name is 1-(4-benzylphenoxy)-3-(2-chlorophenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4-benzylphenoxy)-3-(2-chlorophenyl)sulfanylpropan-2-ol
PubChem CID70684290
Molecular FormulaC22H21ClO2S
Molecular Weight384.93 g/mol
Exact Mass384.10
IUPAC Name1-(4-benzylphenoxy)-3-(2-chlorophenyl)sulfanylpropan-2-ol
SMILESOC(COc1ccc(Cc2ccccc2)cc1)CSc1ccccc1Cl
InChIInChI=1S/C22H21ClO2S/c23-21-8-4-5-9-22(21)26-16-19(24)15-25-20-12-10-18(11-13-20)14-17-6-2-1-3-7-17/h1-13,19,24H,14-16H2
InChIKeyAQHOTHAHFTXYGX-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylphenoxy)-3-(2-chlorophenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(4-benzylphenoxy)-3-(2-chlorophenyl)sulfanylpropan-2-ol (CID 70684290) is 1-(4-benzylphenoxy)-3-(2-chlorophenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(4-benzylphenoxy)-3-(2-chlorophenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(4-benzylphenoxy)-3-(2-chlorophenyl)sulfanylpropan-2-ol is OC(COc1ccc(Cc2ccccc2)cc1)CSc1ccccc1Cl.
What is the InChIKey of 1-(4-benzylphenoxy)-3-(2-chlorophenyl)sulfanylpropan-2-ol?
The InChIKey is AQHOTHAHFTXYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO2S/c23-21-8-4-5-9-22(21)26-16-19(24)15-25-20-12-10-18(11-13-20)14-17-6-2-1-3-7-17/h1-13,19,24H,14-16H2.
What are the key properties of 1-(4-benzylphenoxy)-3-(2-chlorophenyl)sulfanylpropan-2-ol?
1-(4-benzylphenoxy)-3-(2-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-(2-chlorophenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 70684290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).