4-(5-amino-2-methylphenyl)sulfanyl-3-hydroxybutanoic acid

C11H15NO3S — CID 82777479

IUPAC4-(5-amino-2-methylphenyl)sulfanyl-3-hydroxybutanoic acid
SMILESCc1ccc(N)cc1SCC(O)CC(=O)O
InChIInChI=1S/C11H15NO3S/c1-7-2-3-8(12)4-10(7)16-6-9(13)5-11(14)15/h2-4,9,13H,5-6,12H2,1H3,(H,14,15)
InChIKeyJLQGDIZQKGDELC-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.50
Rot. Bonds5

About 4-(5-amino-2-methylphenyl)sulfanyl-3-hydroxybutanoic acid

4-(5-amino-2-methylphenyl)sulfanyl-3-hydroxybutanoic acid (PubChem CID 82777479) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 4-(5-amino-2-methylphenyl)sulfanyl-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(5-amino-2-methylphenyl)sulfanyl-3-hydroxybutanoic acid
PubChem CID82777479
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name4-(5-amino-2-methylphenyl)sulfanyl-3-hydroxybutanoic acid
SMILESCc1ccc(N)cc1SCC(O)CC(=O)O
InChIInChI=1S/C11H15NO3S/c1-7-2-3-8(12)4-10(7)16-6-9(13)5-11(14)15/h2-4,9,13H,5-6,12H2,1H3,(H,14,15)
InChIKeyJLQGDIZQKGDELC-UHFFFAOYSA-N
XLogP1.50
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-4-methylphenyl)sulfanyl-3-hydroxybutanoic acid
CID 82778470
3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79629846
4-methyl-3-(2-methylbutylsulfanyl)aniline
CID 79141416
2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid
CID 79140772
3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide
CID 79140974
3-(5-amino-2-methylphenyl)sulfanylpropan-1-ol
CID 66112702
2-(5-amino-2-methylphenyl)sulfanyl-N-(5-methylhexan-2-yl)acetamide
CID 79141614
2-(5-amino-2-methylphenyl)sulfanyl-3-methoxypropanoic acid
CID 103224324
2-(5-amino-2-methylphenyl)sulfanyl-N-tert-butylacetamide
CID 79140774
2-(5-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 79141608
3-(2-bromoprop-2-enylsulfanyl)-4-methylaniline
CID 79140779
2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzamide
CID 79141355

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-methylphenyl)sulfanyl-3-hydroxybutanoic acid?
The IUPAC name of 4-(5-amino-2-methylphenyl)sulfanyl-3-hydroxybutanoic acid (CID 82777479) is 4-(5-amino-2-methylphenyl)sulfanyl-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(5-amino-2-methylphenyl)sulfanyl-3-hydroxybutanoic acid?
The canonical SMILES for 4-(5-amino-2-methylphenyl)sulfanyl-3-hydroxybutanoic acid is Cc1ccc(N)cc1SCC(O)CC(=O)O.
What is the InChIKey of 4-(5-amino-2-methylphenyl)sulfanyl-3-hydroxybutanoic acid?
The InChIKey is JLQGDIZQKGDELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-7-2-3-8(12)4-10(7)16-6-9(13)5-11(14)15/h2-4,9,13H,5-6,12H2,1H3,(H,14,15).
What are the key properties of 4-(5-amino-2-methylphenyl)sulfanyl-3-hydroxybutanoic acid?
4-(5-amino-2-methylphenyl)sulfanyl-3-hydroxybutanoic acid has a molecular weight of 241.31 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-methylphenyl)sulfanyl-3-hydroxybutanoic acid is sourced from PubChem (CID 82777479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).