2-[[4-(4-ethylsulfanylphenyl)anilino]methyl]phenol

C21H21NOS — CID 122182753

IUPAC2-[[4-(4-ethylsulfanylphenyl)anilino]methyl]phenol
SMILESCCSc1ccc(-c2ccc(NCc3ccccc3O)cc2)cc1
InChIInChI=1S/C21H21NOS/c1-2-24-20-13-9-17(10-14-20)16-7-11-19(12-8-16)22-15-18-5-3-4-6-21(18)23/h3-14,22-23H,2,15H2,1H3
InChIKeyCUWMWKJTEOWLDV-UHFFFAOYSA-N
MW335.47 g/mol
LogP5.78
Rot. Bonds6

About 2-[[4-(4-ethylsulfanylphenyl)anilino]methyl]phenol

2-[[4-(4-ethylsulfanylphenyl)anilino]methyl]phenol (PubChem CID 122182753) has the molecular formula C21H21NOS and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-[[4-(4-ethylsulfanylphenyl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-[[4-(4-ethylsulfanylphenyl)anilino]methyl]phenol
PubChem CID122182753
Molecular FormulaC21H21NOS
Molecular Weight335.47 g/mol
Exact Mass335.13
IUPAC Name2-[[4-(4-ethylsulfanylphenyl)anilino]methyl]phenol
SMILESCCSc1ccc(-c2ccc(NCc3ccccc3O)cc2)cc1
InChIInChI=1S/C21H21NOS/c1-2-24-20-13-9-17(10-14-20)16-7-11-19(12-8-16)22-15-18-5-3-4-6-21(18)23/h3-14,22-23H,2,15H2,1H3
InChIKeyCUWMWKJTEOWLDV-UHFFFAOYSA-N
XLogP5.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.47
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethylsulfanylphenyl)anilino]methyl]phenol?
The IUPAC name of 2-[[4-(4-ethylsulfanylphenyl)anilino]methyl]phenol (CID 122182753) is 2-[[4-(4-ethylsulfanylphenyl)anilino]methyl]phenol.
What is the SMILES notation for 2-[[4-(4-ethylsulfanylphenyl)anilino]methyl]phenol?
The canonical SMILES for 2-[[4-(4-ethylsulfanylphenyl)anilino]methyl]phenol is CCSc1ccc(-c2ccc(NCc3ccccc3O)cc2)cc1.
What is the InChIKey of 2-[[4-(4-ethylsulfanylphenyl)anilino]methyl]phenol?
The InChIKey is CUWMWKJTEOWLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NOS/c1-2-24-20-13-9-17(10-14-20)16-7-11-19(12-8-16)22-15-18-5-3-4-6-21(18)23/h3-14,22-23H,2,15H2,1H3.
What are the key properties of 2-[[4-(4-ethylsulfanylphenyl)anilino]methyl]phenol?
2-[[4-(4-ethylsulfanylphenyl)anilino]methyl]phenol has a molecular weight of 335.47 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethylsulfanylphenyl)anilino]methyl]phenol is sourced from PubChem (CID 122182753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).