4-methoxy-2-[(2-prop-2-enylsulfanylanilino)methyl]phenol

C17H19NO2S — CID 60927118

IUPAC4-methoxy-2-[(2-prop-2-enylsulfanylanilino)methyl]phenol
SMILESC=CCSc1ccccc1NCc1cc(OC)ccc1O
InChIInChI=1S/C17H19NO2S/c1-3-10-21-17-7-5-4-6-15(17)18-12-13-11-14(20-2)8-9-16(13)19/h3-9,11,18-19H,1,10,12H2,2H3
InChIKeyGDBQHLLPWKKVKK-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.29
Rot. Bonds7

About 4-methoxy-2-[(2-prop-2-enylsulfanylanilino)methyl]phenol

4-methoxy-2-[(2-prop-2-enylsulfanylanilino)methyl]phenol (PubChem CID 60927118) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-methoxy-2-[(2-prop-2-enylsulfanylanilino)methyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[(2-prop-2-enylsulfanylanilino)methyl]phenol
PubChem CID60927118
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name4-methoxy-2-[(2-prop-2-enylsulfanylanilino)methyl]phenol
SMILESC=CCSc1ccccc1NCc1cc(OC)ccc1O
InChIInChI=1S/C17H19NO2S/c1-3-10-21-17-7-5-4-6-15(17)18-12-13-11-14(20-2)8-9-16(13)19/h3-9,11,18-19H,1,10,12H2,2H3
InChIKeyGDBQHLLPWKKVKK-UHFFFAOYSA-N
XLogP4.29
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-ethylanilino)methyl]-4-methoxyphenol
CID 28617814
2-[(2-hydroxy-5-methoxyphenyl)methylamino]benzonitrile
CID 28615921
N-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 63448914
[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-bromo-5-methoxybenzoate
CID 18197037
4-chloro-2-[(2-methylsulfanylanilino)methyl]phenol
CID 43683485
2-[(2,6-difluoroanilino)methyl]-4-methoxyphenol
CID 28974217
2-(ethenoxymethyl)-4-methoxyphenol
CID 45091276
2-[(2-bromo-5-methylanilino)methyl]-4-methoxyphenol
CID 82761742
4-methoxy-2-[(3-methoxy-2,4-dimethylanilino)methyl]phenol
CID 43738907
N-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 63449356
2-[(4-chloro-2-methylanilino)methyl]-4-methoxyphenol
CID 28622648
N-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 60695888

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(2-prop-2-enylsulfanylanilino)methyl]phenol?
The IUPAC name of 4-methoxy-2-[(2-prop-2-enylsulfanylanilino)methyl]phenol (CID 60927118) is 4-methoxy-2-[(2-prop-2-enylsulfanylanilino)methyl]phenol.
What is the SMILES notation for 4-methoxy-2-[(2-prop-2-enylsulfanylanilino)methyl]phenol?
The canonical SMILES for 4-methoxy-2-[(2-prop-2-enylsulfanylanilino)methyl]phenol is C=CCSc1ccccc1NCc1cc(OC)ccc1O.
What is the InChIKey of 4-methoxy-2-[(2-prop-2-enylsulfanylanilino)methyl]phenol?
The InChIKey is GDBQHLLPWKKVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-3-10-21-17-7-5-4-6-15(17)18-12-13-11-14(20-2)8-9-16(13)19/h3-9,11,18-19H,1,10,12H2,2H3.
What are the key properties of 4-methoxy-2-[(2-prop-2-enylsulfanylanilino)methyl]phenol?
4-methoxy-2-[(2-prop-2-enylsulfanylanilino)methyl]phenol has a molecular weight of 301.41 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(2-prop-2-enylsulfanylanilino)methyl]phenol is sourced from PubChem (CID 60927118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).