2-(4-methylsulfanylanilino)hexanoic acid

C13H19NO2S — CID 103232532

IUPAC2-(4-methylsulfanylanilino)hexanoic acid
SMILESCCCCC(Nc1ccc(SC)cc1)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-3-4-5-12(13(15)16)14-10-6-8-11(17-2)9-7-10/h6-9,12,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyPEICFLFMEARBMJ-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.46
Rot. Bonds7

About 2-(4-methylsulfanylanilino)hexanoic acid

2-(4-methylsulfanylanilino)hexanoic acid (PubChem CID 103232532) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(4-methylsulfanylanilino)hexanoic acid.

Molecular Properties

Compound Name2-(4-methylsulfanylanilino)hexanoic acid
PubChem CID103232532
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-(4-methylsulfanylanilino)hexanoic acid
SMILESCCCCC(Nc1ccc(SC)cc1)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-3-4-5-12(13(15)16)14-10-6-8-11(17-2)9-7-10/h6-9,12,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyPEICFLFMEARBMJ-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

Analyze 2-(4-methylsulfanylanilino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid
CID 43387142
2-(4-methylanilino)heptanoic acid
CID 54889807
2-(4-methylanilino)nonanoic acid
CID 63524441
2-(2-methylsulfanylanilino)hexanoic acid
CID 107645239
4-(1-carboxypentadecylamino)benzoic acid
CID 57200267
2-(4-bromoanilino)octanoic acid
CID 55223557
2-(thiophen-3-ylamino)hexanoic acid
CID 103255804
(2S)-2-anilinopentanoic acid
CID 22847649
2-(3-cyano-4-fluoroanilino)hexanoic acid
CID 103247911
(2S)-2-(4-bromoanilino)pentanoic acid
CID 40788491
2-(4-ethylanilino)pentanoic acid
CID 83038138
2-[(6-tert-butylsulfonyl-3-pyridinyl)amino]hexanoic acid
CID 122060386

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylanilino)hexanoic acid?
The IUPAC name of 2-(4-methylsulfanylanilino)hexanoic acid (CID 103232532) is 2-(4-methylsulfanylanilino)hexanoic acid.
What is the SMILES notation for 2-(4-methylsulfanylanilino)hexanoic acid?
The canonical SMILES for 2-(4-methylsulfanylanilino)hexanoic acid is CCCCC(Nc1ccc(SC)cc1)C(=O)O.
What is the InChIKey of 2-(4-methylsulfanylanilino)hexanoic acid?
The InChIKey is PEICFLFMEARBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-4-5-12(13(15)16)14-10-6-8-11(17-2)9-7-10/h6-9,12,14H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-methylsulfanylanilino)hexanoic acid?
2-(4-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-(4-methylsulfanylanilino)hexanoic acid is sourced from PubChem (CID 103232532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).