3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid

C13H19NO2S — CID 102823435

IUPAC3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid
SMILESCCSCCC(C)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO2S/c1-3-17-8-7-10(2)14-12-6-4-5-11(9-12)13(15)16/h4-6,9-10,14H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyJGEDMBOTVIJAAX-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.33
Rot. Bonds7

About 3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid

3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid (PubChem CID 102823435) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid
PubChem CID102823435
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid
SMILESCCSCCC(C)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO2S/c1-3-17-8-7-10(2)14-12-6-4-5-11(9-12)13(15)16/h4-6,9-10,14H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyJGEDMBOTVIJAAX-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
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

3-(hex-4-yn-2-ylamino)benzoic acid
CID 57082596
3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925725
3-[1-(furan-2-yl)propan-2-ylamino]benzoic acid
CID 63098734
methyl 4-(4-ethylsulfanylbutan-2-ylamino)pyridine-2-carboxylate
CID 113268490
3-(hex-5-en-2-ylamino)benzamide
CID 104584057
N,N-diethyl-3-(5-methylhexan-2-ylamino)benzamide
CID 43107017
3-(but-3-yn-2-ylamino)benzoic acid
CID 102823454
3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid
CID 175811829
2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile
CID 115744740
3-(3-hydroxybutylamino)benzoic acid
CID 102823082
2-(3-chloroanilino)-4-ethylsulfanylbutanamide
CID 116504285
5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 79694524

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid?
The IUPAC name of 3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid (CID 102823435) is 3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid?
The canonical SMILES for 3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid is CCSCCC(C)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid?
The InChIKey is JGEDMBOTVIJAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-17-8-7-10(2)14-12-6-4-5-11(9-12)13(15)16/h4-6,9-10,14H,3,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid?
3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid has a molecular weight of 253.37 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid is sourced from PubChem (CID 102823435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).