benzyl 2-(2-aminophenyl)sulfanylbutanoate

C17H19NO2S — CID 82095660

IUPACbenzyl 2-(2-aminophenyl)sulfanylbutanoate
SMILESCCC(Sc1ccccc1N)C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO2S/c1-2-15(21-16-11-7-6-10-14(16)18)17(19)20-12-13-8-4-3-5-9-13/h3-11,15H,2,12,18H2,1H3
InChIKeyLMUBFIJNPCLHSJ-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.88
Rot. Bonds6

About benzyl 2-(2-aminophenyl)sulfanylbutanoate

benzyl 2-(2-aminophenyl)sulfanylbutanoate (PubChem CID 82095660) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is benzyl 2-(2-aminophenyl)sulfanylbutanoate.

Molecular Properties

Compound Namebenzyl 2-(2-aminophenyl)sulfanylbutanoate
PubChem CID82095660
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Namebenzyl 2-(2-aminophenyl)sulfanylbutanoate
SMILESCCC(Sc1ccccc1N)C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO2S/c1-2-15(21-16-11-7-6-10-14(16)18)17(19)20-12-13-8-4-3-5-9-13/h3-11,15H,2,12,18H2,1H3
InChIKeyLMUBFIJNPCLHSJ-UHFFFAOYSA-N
XLogP3.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 2-(2-aminophenyl)sulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-[(2-aminophenyl)sulfanyl]benzoate
CID 614949
Methyl 4-{[(2-aminophenyl)sulfanyl]methyl}benzoate
CID 2741537
benzyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate
CID 145920291
Methyl 3-(((2-amino-4-fluorophenyl)thio)methyl)benzoate
CID 43304147
Methyl 4-(((2-amino-4-fluorophenyl)thio)methyl)benzoate
CID 43304285
Methyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate
CID 58015275
Ethyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate
CID 58326448
Methyl 2-(((2-amino-4-fluorophenyl)thio)methyl)benzoate
CID 82976415
Methyl 2-(2-aminophenyl)sulfanyl-3-fluorobenzoate
CID 126697206
benzyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
CID 692404
Ethyl 2-(2-aminophenyl)sulfanyl-5-methylbenzoate
CID 164666443
Methyl 2-[3-[(4-fluorophenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate
CID 3291774

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-aminophenyl)sulfanylbutanoate?
The IUPAC name of benzyl 2-(2-aminophenyl)sulfanylbutanoate (CID 82095660) is benzyl 2-(2-aminophenyl)sulfanylbutanoate.
What is the SMILES notation for benzyl 2-(2-aminophenyl)sulfanylbutanoate?
The canonical SMILES for benzyl 2-(2-aminophenyl)sulfanylbutanoate is CCC(Sc1ccccc1N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2-aminophenyl)sulfanylbutanoate?
The InChIKey is LMUBFIJNPCLHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-2-15(21-16-11-7-6-10-14(16)18)17(19)20-12-13-8-4-3-5-9-13/h3-11,15H,2,12,18H2,1H3.
What are the key properties of benzyl 2-(2-aminophenyl)sulfanylbutanoate?
benzyl 2-(2-aminophenyl)sulfanylbutanoate has a molecular weight of 301.41 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-aminophenyl)sulfanylbutanoate is sourced from PubChem (CID 82095660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).