2-[3-[3,3-diphenylpropyl(methyl)amino]propylsulfanyl]phenol

C25H29NOS — CID 70561741

IUPAC2-[3-[3,3-diphenylpropyl(methyl)amino]propylsulfanyl]phenol
SMILESCN(CCCSc1ccccc1O)CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29NOS/c1-26(18-10-20-28-25-16-9-8-15-24(25)27)19-17-23(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-9,11-16,23,27H,10,17-20H2,1H3
InChIKeyNJWXJDBPVMWSAV-UHFFFAOYSA-N
MW391.58 g/mol
LogP6.03
Rot. Bonds10

About 2-[3-[3,3-diphenylpropyl(methyl)amino]propylsulfanyl]phenol

2-[3-[3,3-diphenylpropyl(methyl)amino]propylsulfanyl]phenol (PubChem CID 70561741) has the molecular formula C25H29NOS and a molecular weight of 391.58 g/mol. Its IUPAC name is 2-[3-[3,3-diphenylpropyl(methyl)amino]propylsulfanyl]phenol.

Molecular Properties

Compound Name2-[3-[3,3-diphenylpropyl(methyl)amino]propylsulfanyl]phenol
PubChem CID70561741
Molecular FormulaC25H29NOS
Molecular Weight391.58 g/mol
Exact Mass391.20
IUPAC Name2-[3-[3,3-diphenylpropyl(methyl)amino]propylsulfanyl]phenol
SMILESCN(CCCSc1ccccc1O)CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29NOS/c1-26(18-10-20-28-25-16-9-8-15-24(25)27)19-17-23(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-9,11-16,23,27H,10,17-20H2,1H3
InChIKeyNJWXJDBPVMWSAV-UHFFFAOYSA-N
XLogP6.03
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.58
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3,3-diphenylpropyl(methyl)amino]propylsulfanyl]phenol?
The IUPAC name of 2-[3-[3,3-diphenylpropyl(methyl)amino]propylsulfanyl]phenol (CID 70561741) is 2-[3-[3,3-diphenylpropyl(methyl)amino]propylsulfanyl]phenol.
What is the SMILES notation for 2-[3-[3,3-diphenylpropyl(methyl)amino]propylsulfanyl]phenol?
The canonical SMILES for 2-[3-[3,3-diphenylpropyl(methyl)amino]propylsulfanyl]phenol is CN(CCCSc1ccccc1O)CCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-[3,3-diphenylpropyl(methyl)amino]propylsulfanyl]phenol?
The InChIKey is NJWXJDBPVMWSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NOS/c1-26(18-10-20-28-25-16-9-8-15-24(25)27)19-17-23(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-9,11-16,23,27H,10,17-20H2,1H3.
What are the key properties of 2-[3-[3,3-diphenylpropyl(methyl)amino]propylsulfanyl]phenol?
2-[3-[3,3-diphenylpropyl(methyl)amino]propylsulfanyl]phenol has a molecular weight of 391.58 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,3-diphenylpropyl(methyl)amino]propylsulfanyl]phenol is sourced from PubChem (CID 70561741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).