methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate

C15H15NO2S — CID 69486449

IUPACmethyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2cccc(N)c2)cc1
InChIInChI=1S/C15H15NO2S/c1-18-15(17)12-7-5-11(6-8-12)10-19-14-4-2-3-13(16)9-14/h2-9H,10,16H2,1H3
InChIKeyFKMDLTFXJXPWLH-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.35
Rot. Bonds4

About methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate

methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate (PubChem CID 69486449) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate
PubChem CID69486449
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Namemethyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2cccc(N)c2)cc1
InChIInChI=1S/C15H15NO2S/c1-18-15(17)12-7-5-11(6-8-12)10-19-14-4-2-3-13(16)9-14/h2-9H,10,16H2,1H3
InChIKeyFKMDLTFXJXPWLH-UHFFFAOYSA-N
XLogP3.35
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate 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 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate
CID 121005395
methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
CID 2741537
methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 43236065
methyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate
CID 155564568
3-[(3-aminophenyl)sulfanylmethyl]benzamide
CID 79133655
methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate
CID 94779400
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 79134485
methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate
CID 126179692
methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
CID 28942620
methyl N-[2-(3-aminophenyl)sulfanylacetyl]carbamate
CID 79133966
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
methyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate
CID 4747020

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate (CID 69486449) is methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2cccc(N)c2)cc1.
What is the InChIKey of methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate?
The InChIKey is FKMDLTFXJXPWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-18-15(17)12-7-5-11(6-8-12)10-19-14-4-2-3-13(16)9-14/h2-9H,10,16H2,1H3.
What are the key properties of methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate?
methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate has a molecular weight of 273.36 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 69486449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).