3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid

C14H21NO2S — CID 122032063

IUPAC3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid
SMILESCC(C)(C)SCCNCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H21NO2S/c1-14(2,3)18-8-7-15-10-11-5-4-6-12(9-11)13(16)17/h4-6,9,15H,7-8,10H2,1-3H3,(H,16,17)
InChIKeyUFGQATPJVBVDQW-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.01
Rot. Bonds6

About 3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid

3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid (PubChem CID 122032063) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid
PubChem CID122032063
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid
SMILESCC(C)(C)SCCNCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H21NO2S/c1-14(2,3)18-8-7-15-10-11-5-4-6-12(9-11)13(16)17/h4-6,9,15H,7-8,10H2,1-3H3,(H,16,17)
InChIKeyUFGQATPJVBVDQW-UHFFFAOYSA-N
XLogP3.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.01
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

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3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid
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3-[(2,2-difluoroethylamino)methyl]benzoic acid
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3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
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3-[[2-(tert-butylamino)ethylamino]methyl]benzamide
CID 107444865

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid?
The IUPAC name of 3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid (CID 122032063) is 3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid is CC(C)(C)SCCNCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid?
The InChIKey is UFGQATPJVBVDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2,3)18-8-7-15-10-11-5-4-6-12(9-11)13(16)17/h4-6,9,15H,7-8,10H2,1-3H3,(H,16,17).
What are the key properties of 3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid?
3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid has a molecular weight of 267.39 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid is sourced from PubChem (CID 122032063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).