3-[2-aminoethylsulfanyl(diphenyl)methyl]benzoic acid

C22H21NO2S — CID 57326783

IUPAC3-[2-aminoethylsulfanyl(diphenyl)methyl]benzoic acid
SMILESNCCSC(c1ccccc1)(c1ccccc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C22H21NO2S/c23-14-15-26-22(18-9-3-1-4-10-18,19-11-5-2-6-12-19)20-13-7-8-17(16-20)21(24)25/h1-13,16H,14-15,23H2,(H,24,25)
InChIKeyXTZAVZGYUCCXJK-UHFFFAOYSA-N
MW363.48 g/mol
LogP4.37
Rot. Bonds7

About 3-[2-aminoethylsulfanyl(diphenyl)methyl]benzoic acid

3-[2-aminoethylsulfanyl(diphenyl)methyl]benzoic acid (PubChem CID 57326783) has the molecular formula C22H21NO2S and a molecular weight of 363.48 g/mol. Its IUPAC name is 3-[2-aminoethylsulfanyl(diphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[2-aminoethylsulfanyl(diphenyl)methyl]benzoic acid
PubChem CID57326783
Molecular FormulaC22H21NO2S
Molecular Weight363.48 g/mol
Exact Mass363.13
IUPAC Name3-[2-aminoethylsulfanyl(diphenyl)methyl]benzoic acid
SMILESNCCSC(c1ccccc1)(c1ccccc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C22H21NO2S/c23-14-15-26-22(18-9-3-1-4-10-18,19-11-5-2-6-12-19)20-13-7-8-17(16-20)21(24)25/h1-13,16H,14-15,23H2,(H,24,25)
InChIKeyXTZAVZGYUCCXJK-UHFFFAOYSA-N
XLogP4.37
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-aminoethylsulfanyl(diphenyl)methyl]benzoic acid?
The IUPAC name of 3-[2-aminoethylsulfanyl(diphenyl)methyl]benzoic acid (CID 57326783) is 3-[2-aminoethylsulfanyl(diphenyl)methyl]benzoic acid.
What is the SMILES notation for 3-[2-aminoethylsulfanyl(diphenyl)methyl]benzoic acid?
The canonical SMILES for 3-[2-aminoethylsulfanyl(diphenyl)methyl]benzoic acid is NCCSC(c1ccccc1)(c1ccccc1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-aminoethylsulfanyl(diphenyl)methyl]benzoic acid?
The InChIKey is XTZAVZGYUCCXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2S/c23-14-15-26-22(18-9-3-1-4-10-18,19-11-5-2-6-12-19)20-13-7-8-17(16-20)21(24)25/h1-13,16H,14-15,23H2,(H,24,25).
What are the key properties of 3-[2-aminoethylsulfanyl(diphenyl)methyl]benzoic acid?
3-[2-aminoethylsulfanyl(diphenyl)methyl]benzoic acid has a molecular weight of 363.48 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-aminoethylsulfanyl(diphenyl)methyl]benzoic acid is sourced from PubChem (CID 57326783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).