methyl 2-(benzylamino)sulfanylbenzoate

C15H15NO2S — CID 10445979

IUPACmethyl 2-(benzylamino)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1SNCc1ccccc1
InChIInChI=1S/C15H15NO2S/c1-18-15(17)13-9-5-6-10-14(13)19-16-11-12-7-3-2-4-8-12/h2-10,16H,11H2,1H3
InChIKeyXEFUGRNMPZZWFA-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.27
Rot. Bonds5

About methyl 2-(benzylamino)sulfanylbenzoate

methyl 2-(benzylamino)sulfanylbenzoate (PubChem CID 10445979) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is methyl 2-(benzylamino)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-(benzylamino)sulfanylbenzoate
PubChem CID10445979
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Namemethyl 2-(benzylamino)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1SNCc1ccccc1
InChIInChI=1S/C15H15NO2S/c1-18-15(17)13-9-5-6-10-14(13)19-16-11-12-7-3-2-4-8-12/h2-10,16H,11H2,1H3
InChIKeyXEFUGRNMPZZWFA-UHFFFAOYSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzylamino)sulfanylbenzoate?
The IUPAC name of methyl 2-(benzylamino)sulfanylbenzoate (CID 10445979) is methyl 2-(benzylamino)sulfanylbenzoate.
What is the SMILES notation for methyl 2-(benzylamino)sulfanylbenzoate?
The canonical SMILES for methyl 2-(benzylamino)sulfanylbenzoate is COC(=O)c1ccccc1SNCc1ccccc1.
What is the InChIKey of methyl 2-(benzylamino)sulfanylbenzoate?
The InChIKey is XEFUGRNMPZZWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-18-15(17)13-9-5-6-10-14(13)19-16-11-12-7-3-2-4-8-12/h2-10,16H,11H2,1H3.
What are the key properties of methyl 2-(benzylamino)sulfanylbenzoate?
methyl 2-(benzylamino)sulfanylbenzoate has a molecular weight of 273.36 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylamino)sulfanylbenzoate is sourced from PubChem (CID 10445979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).