2-[3-[[3-(4-hydroxyphenyl)-3-phenylpropyl]amino]propylsulfanyl]phenol

C24H27NO2S — CID 70563756

IUPAC2-[3-[[3-(4-hydroxyphenyl)-3-phenylpropyl]amino]propylsulfanyl]phenol
SMILESOc1ccc(C(CCNCCCSc2ccccc2O)c2ccccc2)cc1
InChIInChI=1S/C24H27NO2S/c26-21-13-11-20(12-14-21)22(19-7-2-1-3-8-19)15-17-25-16-6-18-28-24-10-5-4-9-23(24)27/h1-5,7-14,22,25-27H,6,15-18H2
InChIKeyZLRMJBAFAGZLJR-UHFFFAOYSA-N
MW393.55 g/mol
LogP5.39
Rot. Bonds10

About 2-[3-[[3-(4-hydroxyphenyl)-3-phenylpropyl]amino]propylsulfanyl]phenol

2-[3-[[3-(4-hydroxyphenyl)-3-phenylpropyl]amino]propylsulfanyl]phenol (PubChem CID 70563756) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is 2-[3-[[3-(4-hydroxyphenyl)-3-phenylpropyl]amino]propylsulfanyl]phenol.

Molecular Properties

Compound Name2-[3-[[3-(4-hydroxyphenyl)-3-phenylpropyl]amino]propylsulfanyl]phenol
PubChem CID70563756
Molecular FormulaC24H27NO2S
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC Name2-[3-[[3-(4-hydroxyphenyl)-3-phenylpropyl]amino]propylsulfanyl]phenol
SMILESOc1ccc(C(CCNCCCSc2ccccc2O)c2ccccc2)cc1
InChIInChI=1S/C24H27NO2S/c26-21-13-11-20(12-14-21)22(19-7-2-1-3-8-19)15-17-25-16-6-18-28-24-10-5-4-9-23(24)27/h1-5,7-14,22,25-27H,6,15-18H2
InChIKeyZLRMJBAFAGZLJR-UHFFFAOYSA-N
XLogP5.39
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-hydroxyphenyl)-3-phenylpropyl]amino]propylsulfanyl]phenol?
The IUPAC name of 2-[3-[[3-(4-hydroxyphenyl)-3-phenylpropyl]amino]propylsulfanyl]phenol (CID 70563756) is 2-[3-[[3-(4-hydroxyphenyl)-3-phenylpropyl]amino]propylsulfanyl]phenol.
What is the SMILES notation for 2-[3-[[3-(4-hydroxyphenyl)-3-phenylpropyl]amino]propylsulfanyl]phenol?
The canonical SMILES for 2-[3-[[3-(4-hydroxyphenyl)-3-phenylpropyl]amino]propylsulfanyl]phenol is Oc1ccc(C(CCNCCCSc2ccccc2O)c2ccccc2)cc1.
What is the InChIKey of 2-[3-[[3-(4-hydroxyphenyl)-3-phenylpropyl]amino]propylsulfanyl]phenol?
The InChIKey is ZLRMJBAFAGZLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S/c26-21-13-11-20(12-14-21)22(19-7-2-1-3-8-19)15-17-25-16-6-18-28-24-10-5-4-9-23(24)27/h1-5,7-14,22,25-27H,6,15-18H2.
What are the key properties of 2-[3-[[3-(4-hydroxyphenyl)-3-phenylpropyl]amino]propylsulfanyl]phenol?
2-[3-[[3-(4-hydroxyphenyl)-3-phenylpropyl]amino]propylsulfanyl]phenol has a molecular weight of 393.55 g/mol, XLogP of 5.39, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(4-hydroxyphenyl)-3-phenylpropyl]amino]propylsulfanyl]phenol is sourced from PubChem (CID 70563756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).