2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid

C17H19NO2S — CID 103232548

IUPAC2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid
SMILESCSc1ccc(NCc2ccc(C(C)C(=O)O)cc2)cc1
InChIInChI=1S/C17H19NO2S/c1-12(17(19)20)14-5-3-13(4-6-14)11-18-15-7-9-16(21-2)10-8-15/h3-10,12,18H,11H2,1-2H3,(H,19,20)
InChIKeyORGHBZJMUROZTO-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.21
Rot. Bonds6

About 2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid

2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid (PubChem CID 103232548) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid
PubChem CID103232548
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid
SMILESCSc1ccc(NCc2ccc(C(C)C(=O)O)cc2)cc1
InChIInChI=1S/C17H19NO2S/c1-12(17(19)20)14-5-3-13(4-6-14)11-18-15-7-9-16(21-2)10-8-15/h3-10,12,18H,11H2,1-2H3,(H,19,20)
InChIKeyORGHBZJMUROZTO-UHFFFAOYSA-N
XLogP4.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-fluoroanilino)methyl]phenyl]propanoic acid
CID 103234523
2-[4-[(4-methylanilino)methyl]phenyl]propanoic acid
CID 103234862
2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid
CID 103234443
4-butan-2-yl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 43230072
2-[4-[(3-fluoro-4-methylanilino)methyl]phenyl]propanoic acid
CID 103235860
2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid
CID 103235711
1-methyl-3-[4-[(4-methylsulfanylphenyl)methylamino]phenyl]urea
CID 43744305
2-[(4-methylsulfanylphenyl)methylamino]propanoic acid
CID 43467247
4-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline;hydrochloride
CID 155819299
2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid
CID 115250206
3-[4-(benzylamino)phenyl]-2-methylpropanoic acid
CID 54156603

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid (CID 103232548) is 2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid is CSc1ccc(NCc2ccc(C(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid?
The InChIKey is ORGHBZJMUROZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12(17(19)20)14-5-3-13(4-6-14)11-18-15-7-9-16(21-2)10-8-15/h3-10,12,18H,11H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid?
2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid has a molecular weight of 301.41 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 103232548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).