2-(2-methylsulfanylanilino)hexanoic acid

C13H19NO2S — CID 107645239

IUPAC2-(2-methylsulfanylanilino)hexanoic acid
SMILESCCCCC(Nc1ccccc1SC)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-3-4-7-11(13(15)16)14-10-8-5-6-9-12(10)17-2/h5-6,8-9,11,14H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyUXXLWYGQFZMALO-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.46
Rot. Bonds7

About 2-(2-methylsulfanylanilino)hexanoic acid

2-(2-methylsulfanylanilino)hexanoic acid (PubChem CID 107645239) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(2-methylsulfanylanilino)hexanoic acid.

Molecular Properties

Compound Name2-(2-methylsulfanylanilino)hexanoic acid
PubChem CID107645239
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-(2-methylsulfanylanilino)hexanoic acid
SMILESCCCCC(Nc1ccccc1SC)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-3-4-7-11(13(15)16)14-10-8-5-6-9-12(10)17-2/h5-6,8-9,11,14H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyUXXLWYGQFZMALO-UHFFFAOYSA-N
XLogP3.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylsulfanylanilino)hexanoic acid
CID 103232532
2-(2-phenylanilino)decanoic acid
CID 172791149
2-(2-chloroanilino)nonanoic acid
CID 63524442
2-(2-propylsulfonylanilino)hexanoic acid
CID 43470254
2-[2-(trifluoromethoxy)anilino]hexanoic acid
CID 103233518
2-(3-bromo-2-methylanilino)hexanoic acid
CID 107636470
2-(2-bromo-3-chloroanilino)hexanoic acid
CID 103480450
2-(2-phenylanilino)pentanoic acid
CID 83037413
2-(2,6-dibromoanilino)hexanoic acid
CID 107601030
2-(2,4-dimethylanilino)hexanoic acid
CID 103230729
2-methylsulfanyl-N-(1-phenylhexyl)aniline
CID 43780995
2-[(2-fluorophenyl)methylamino]hexanoic acid
CID 82364371

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylanilino)hexanoic acid?
The IUPAC name of 2-(2-methylsulfanylanilino)hexanoic acid (CID 107645239) is 2-(2-methylsulfanylanilino)hexanoic acid.
What is the SMILES notation for 2-(2-methylsulfanylanilino)hexanoic acid?
The canonical SMILES for 2-(2-methylsulfanylanilino)hexanoic acid is CCCCC(Nc1ccccc1SC)C(=O)O.
What is the InChIKey of 2-(2-methylsulfanylanilino)hexanoic acid?
The InChIKey is UXXLWYGQFZMALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-4-7-11(13(15)16)14-10-8-5-6-9-12(10)17-2/h5-6,8-9,11,14H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-methylsulfanylanilino)hexanoic acid?
2-(2-methylsulfanylanilino)hexanoic acid has a molecular weight of 253.37 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylanilino)hexanoic acid is sourced from PubChem (CID 107645239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).