3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid

C12H17NO2S — CID 79629846

IUPAC3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid
SMILESCc1ccc(N)cc1SCC(C)(C)C(=O)O
InChIInChI=1S/C12H17NO2S/c1-8-4-5-9(13)6-10(8)16-7-12(2,3)11(14)15/h4-6H,7,13H2,1-3H3,(H,14,15)
InChIKeyRVKBGVQRVAVQJE-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.78
Rot. Bonds4

About 3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid

3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid (PubChem CID 79629846) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid
PubChem CID79629846
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid
SMILESCc1ccc(N)cc1SCC(C)(C)C(=O)O
InChIInChI=1S/C12H17NO2S/c1-8-4-5-9(13)6-10(8)16-7-12(2,3)11(14)15/h4-6H,7,13H2,1-3H3,(H,14,15)
InChIKeyRVKBGVQRVAVQJE-UHFFFAOYSA-N
XLogP2.78
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanehydrazide
CID 79631389
4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline
CID 79141260
2-(5-amino-2-methylphenyl)sulfanyl-N-tert-butylacetamide
CID 79140774
4-(5-amino-2-methylphenyl)sulfanyl-3-hydroxybutanoic acid
CID 82777479
2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid
CID 79140772
3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79630325
2,2-dimethyl-3-(2,4,6-trimethylphenyl)sulfanylpropanoic acid
CID 116853026
2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid
CID 107779028
3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide
CID 79140974
3-(5-amino-2-methylphenyl)sulfanylpropan-1-ol
CID 66112702
3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 22681630
3-(2-bromoprop-2-enylsulfanyl)-4-methylaniline
CID 79140779

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid (CID 79629846) is 3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid is Cc1ccc(N)cc1SCC(C)(C)C(=O)O.
What is the InChIKey of 3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid?
The InChIKey is RVKBGVQRVAVQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8-4-5-9(13)6-10(8)16-7-12(2,3)11(14)15/h4-6H,7,13H2,1-3H3,(H,14,15).
What are the key properties of 3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid?
3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid has a molecular weight of 239.34 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79629846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).