benzyl 2-(3-aminophenyl)sulfanylacetate

C15H15NO2S — CID 69441434

IUPACbenzyl 2-(3-aminophenyl)sulfanylacetate
SMILESNc1cccc(SCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C15H15NO2S/c16-13-7-4-8-14(9-13)19-11-15(17)18-10-12-5-2-1-3-6-12/h1-9H,10-11,16H2
InChIKeyAPULDBXTBRUVSH-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.10
Rot. Bonds5

About benzyl 2-(3-aminophenyl)sulfanylacetate

benzyl 2-(3-aminophenyl)sulfanylacetate (PubChem CID 69441434) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is benzyl 2-(3-aminophenyl)sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-(3-aminophenyl)sulfanylacetate
PubChem CID69441434
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Namebenzyl 2-(3-aminophenyl)sulfanylacetate
SMILESNc1cccc(SCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C15H15NO2S/c16-13-7-4-8-14(9-13)19-11-15(17)18-10-12-5-2-1-3-6-12/h1-9H,10-11,16H2
InChIKeyAPULDBXTBRUVSH-UHFFFAOYSA-N
XLogP3.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
(4-chlorophenyl)methyl 2-phenylsulfanylacetate
CID 533039
benzyl 2-methylsulfanylacetate
CID 89146896
2-(3-aminophenyl)sulfanylacetamide
CID 19300065
(4-methoxyphenyl)methyl 2-phenylsulfanylacetate
CID 533038
benzyl 2-(4-cyanophenyl)sulfanylacetate
CID 22666601
2-(3-aminophenyl)sulfanyl-N-phenylacetamide
CID 18894236
2-(3-aminophenyl)sulfanyl-N,N-diphenylacetamide
CID 18894747
benzyl 2-aminoacetate
CID 122130027
methyl N-[2-(3-aminophenyl)sulfanylacetyl]carbamate
CID 79133966
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl 2-aminoacetate;hydrochloride
CID 11701227

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-aminophenyl)sulfanylacetate?
The IUPAC name of benzyl 2-(3-aminophenyl)sulfanylacetate (CID 69441434) is benzyl 2-(3-aminophenyl)sulfanylacetate.
What is the SMILES notation for benzyl 2-(3-aminophenyl)sulfanylacetate?
The canonical SMILES for benzyl 2-(3-aminophenyl)sulfanylacetate is Nc1cccc(SCC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-(3-aminophenyl)sulfanylacetate?
The InChIKey is APULDBXTBRUVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c16-13-7-4-8-14(9-13)19-11-15(17)18-10-12-5-2-1-3-6-12/h1-9H,10-11,16H2.
What are the key properties of benzyl 2-(3-aminophenyl)sulfanylacetate?
benzyl 2-(3-aminophenyl)sulfanylacetate has a molecular weight of 273.36 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-aminophenyl)sulfanylacetate is sourced from PubChem (CID 69441434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).