methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate

C15H15NO2S — CID 2741537

IUPACmethyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccccc2N)cc1
InChIInChI=1S/C15H15NO2S/c1-18-15(17)12-8-6-11(7-9-12)10-19-14-5-3-2-4-13(14)16/h2-9H,10,16H2,1H3
InChIKeyDUJIBULHPCDUKW-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.35
Rot. Bonds4

About methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate

methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate (PubChem CID 2741537) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
PubChem CID2741537
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Namemethyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccccc2N)cc1
InChIInChI=1S/C15H15NO2S/c1-18-15(17)12-8-6-11(7-9-12)10-19-14-5-3-2-4-13(14)16/h2-9H,10,16H2,1H3
InChIKeyDUJIBULHPCDUKW-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'}

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Related Compounds

methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate
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methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
CID 28942620
methyl 3-amino-4-[(4-chlorophenyl)methylsulfanyl]benzoate
CID 114790821
methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate
CID 69486449
[4-[(2-aminophenyl)sulfanylmethyl]phenyl]methanol
CID 113365843
methyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate
CID 82796512
methyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate
CID 11779113
methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate
CID 79143786
methyl 3-amino-2-benzylsulfanylbenzoate
CID 15430886
methyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate
CID 69109044
2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 43085414

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate (CID 2741537) is methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2ccccc2N)cc1.
What is the InChIKey of methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate?
The InChIKey is DUJIBULHPCDUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-18-15(17)12-8-6-11(7-9-12)10-19-14-5-3-2-4-13(14)16/h2-9H,10,16H2,1H3.
What are the key properties of methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate?
methyl 4-[(2-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-[(2-aminophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 2741537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).