methyl 2-(2-aminophenyl)sulfanylbenzoate

C14H13NO2S — CID 614949

IUPACmethyl 2-(2-aminophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1ccccc1N
InChIInChI=1S/C14H13NO2S/c1-17-14(16)10-6-2-4-8-12(10)18-13-9-5-3-7-11(13)15/h2-9H,15H2,1H3
InChIKeyQXBFUIGOTAJIBQ-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.21
Rot. Bonds3

About methyl 2-(2-aminophenyl)sulfanylbenzoate

methyl 2-(2-aminophenyl)sulfanylbenzoate (PubChem CID 614949) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is methyl 2-(2-aminophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2-aminophenyl)sulfanylbenzoate
PubChem CID614949
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Namemethyl 2-(2-aminophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1ccccc1N
InChIInChI=1S/C14H13NO2S/c1-17-14(16)10-6-2-4-8-12(10)18-13-9-5-3-7-11(13)15/h2-9H,15H2,1H3
InChIKeyQXBFUIGOTAJIBQ-UHFFFAOYSA-N
XLogP3.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminophenyl)sulfanylbenzoate?
The IUPAC name of methyl 2-(2-aminophenyl)sulfanylbenzoate (CID 614949) is methyl 2-(2-aminophenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 2-(2-aminophenyl)sulfanylbenzoate?
The canonical SMILES for methyl 2-(2-aminophenyl)sulfanylbenzoate is COC(=O)c1ccccc1Sc1ccccc1N.
What is the InChIKey of methyl 2-(2-aminophenyl)sulfanylbenzoate?
The InChIKey is QXBFUIGOTAJIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-17-14(16)10-6-2-4-8-12(10)18-13-9-5-3-7-11(13)15/h2-9H,15H2,1H3.
What are the key properties of methyl 2-(2-aminophenyl)sulfanylbenzoate?
methyl 2-(2-aminophenyl)sulfanylbenzoate has a molecular weight of 259.33 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminophenyl)sulfanylbenzoate is sourced from PubChem (CID 614949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).