methyl 3-amino-2-benzylsulfanylbenzoate

C15H15NO2S — CID 15430886

IUPACmethyl 3-amino-2-benzylsulfanylbenzoate
SMILESCOC(=O)c1cccc(N)c1SCc1ccccc1
InChIInChI=1S/C15H15NO2S/c1-18-15(17)12-8-5-9-13(16)14(12)19-10-11-6-3-2-4-7-11/h2-9H,10,16H2,1H3
InChIKeyABLWLRNRQIHNSC-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.35
Rot. Bonds4

About methyl 3-amino-2-benzylsulfanylbenzoate

methyl 3-amino-2-benzylsulfanylbenzoate (PubChem CID 15430886) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is methyl 3-amino-2-benzylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-benzylsulfanylbenzoate
PubChem CID15430886
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Namemethyl 3-amino-2-benzylsulfanylbenzoate
SMILESCOC(=O)c1cccc(N)c1SCc1ccccc1
InChIInChI=1S/C15H15NO2S/c1-18-15(17)12-8-5-9-13(16)14(12)19-10-11-6-3-2-4-7-11/h2-9H,10,16H2,1H3
InChIKeyABLWLRNRQIHNSC-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-2-(2,3-dihydroxypropylsulfanyl)benzoate
CID 112580224
methyl 3-amino-2-(benzylamino)benzoate
CID 112577696
methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
CID 2741537
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate
CID 112579969
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate
CID 112580220
methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate
CID 141275398
methyl 3-amino-2-(hydroxymethyl)benzoate
CID 131624534
methyl 4-benzylsulfanyl-5-(2,2-dimethylpropanoylamino)thiophene-3-carboxylate
CID 991922
methyl 2-hydroxy-3-(3-phenylpropyl)benzoate
CID 16754223
methyl 2-(2-aminobenzoyl)benzoate
CID 83381352

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-benzylsulfanylbenzoate?
The IUPAC name of methyl 3-amino-2-benzylsulfanylbenzoate (CID 15430886) is methyl 3-amino-2-benzylsulfanylbenzoate.
What is the SMILES notation for methyl 3-amino-2-benzylsulfanylbenzoate?
The canonical SMILES for methyl 3-amino-2-benzylsulfanylbenzoate is COC(=O)c1cccc(N)c1SCc1ccccc1.
What is the InChIKey of methyl 3-amino-2-benzylsulfanylbenzoate?
The InChIKey is ABLWLRNRQIHNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-18-15(17)12-8-5-9-13(16)14(12)19-10-11-6-3-2-4-7-11/h2-9H,10,16H2,1H3.
What are the key properties of methyl 3-amino-2-benzylsulfanylbenzoate?
methyl 3-amino-2-benzylsulfanylbenzoate 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 3-amino-2-benzylsulfanylbenzoate is sourced from PubChem (CID 15430886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).