5-(4-propan-2-ylsulfanylanilino)pentanoic acid

C14H21NO2S — CID 115218894

IUPAC5-(4-propan-2-ylsulfanylanilino)pentanoic acid
SMILESCC(C)Sc1ccc(NCCCCC(=O)O)cc1
InChIInChI=1S/C14H21NO2S/c1-11(2)18-13-8-6-12(7-9-13)15-10-4-3-5-14(16)17/h6-9,11,15H,3-5,10H2,1-2H3,(H,16,17)
InChIKeyKQMFLVAHUVTWST-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.85
Rot. Bonds8

About 5-(4-propan-2-ylsulfanylanilino)pentanoic acid

5-(4-propan-2-ylsulfanylanilino)pentanoic acid (PubChem CID 115218894) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 5-(4-propan-2-ylsulfanylanilino)pentanoic acid.

Molecular Properties

Compound Name5-(4-propan-2-ylsulfanylanilino)pentanoic acid
PubChem CID115218894
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name5-(4-propan-2-ylsulfanylanilino)pentanoic acid
SMILESCC(C)Sc1ccc(NCCCCC(=O)O)cc1
InChIInChI=1S/C14H21NO2S/c1-11(2)18-13-8-6-12(7-9-13)15-10-4-3-5-14(16)17/h6-9,11,15H,3-5,10H2,1-2H3,(H,16,17)
InChIKeyKQMFLVAHUVTWST-UHFFFAOYSA-N
XLogP3.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-propan-2-ylsulfanylanilino)acetic acid
CID 82494664
3-(4-propan-2-ylsulfanylanilino)propane-1-thiol
CID 115224630
2-(4-propan-2-ylsulfanylanilino)ethanol
CID 96671487
5-anilinopentanoic acid
CID 28972030
5-[4-(diethylamino)anilino]pentanoic acid
CID 63180274
(4-propan-2-ylsulfanylphenyl)carbamic acid
CID 115170656
(E)-4-(4-propan-2-ylsulfanylanilino)but-2-enoic acid
CID 115236909
5-(4-nitroanilino)pentanoic acid
CID 28972234
5-(3,4-difluoroanilino)pentanoic acid
CID 28972140
6-(4-nitroanilino)hexanoic acid
CID 15992782
5-[4-(cyanomethyl)anilino]pentanoic acid
CID 103248140
5-(4-methoxy-3-propan-2-ylanilino)pentanoic acid
CID 115218860

Frequently Asked Questions

What is the IUPAC name of 5-(4-propan-2-ylsulfanylanilino)pentanoic acid?
The IUPAC name of 5-(4-propan-2-ylsulfanylanilino)pentanoic acid (CID 115218894) is 5-(4-propan-2-ylsulfanylanilino)pentanoic acid.
What is the SMILES notation for 5-(4-propan-2-ylsulfanylanilino)pentanoic acid?
The canonical SMILES for 5-(4-propan-2-ylsulfanylanilino)pentanoic acid is CC(C)Sc1ccc(NCCCCC(=O)O)cc1.
What is the InChIKey of 5-(4-propan-2-ylsulfanylanilino)pentanoic acid?
The InChIKey is KQMFLVAHUVTWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11(2)18-13-8-6-12(7-9-13)15-10-4-3-5-14(16)17/h6-9,11,15H,3-5,10H2,1-2H3,(H,16,17).
What are the key properties of 5-(4-propan-2-ylsulfanylanilino)pentanoic acid?
5-(4-propan-2-ylsulfanylanilino)pentanoic acid has a molecular weight of 267.39 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-propan-2-ylsulfanylanilino)pentanoic acid is sourced from PubChem (CID 115218894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).