methyl 2-anilinosulfanylbenzoate

C14H13NO2S — CID 597657

IUPACmethyl 2-anilinosulfanylbenzoate
SMILESCOC(=O)c1ccccc1SNc1ccccc1
InChIInChI=1S/C14H13NO2S/c1-17-14(16)12-9-5-6-10-13(12)18-15-11-7-3-2-4-8-11/h2-10,15H,1H3
InChIKeyRXQDWALLLVIUHZ-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.59
Rot. Bonds4

About methyl 2-anilinosulfanylbenzoate

methyl 2-anilinosulfanylbenzoate (PubChem CID 597657) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is methyl 2-anilinosulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-anilinosulfanylbenzoate
PubChem CID597657
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Namemethyl 2-anilinosulfanylbenzoate
SMILESCOC(=O)c1ccccc1SNc1ccccc1
InChIInChI=1S/C14H13NO2S/c1-17-14(16)12-9-5-6-10-13(12)18-15-11-7-3-2-4-8-11/h2-10,15H,1H3
InChIKeyRXQDWALLLVIUHZ-UHFFFAOYSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.59
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-anilinosulfanylbenzoate?
The IUPAC name of methyl 2-anilinosulfanylbenzoate (CID 597657) is methyl 2-anilinosulfanylbenzoate.
What is the SMILES notation for methyl 2-anilinosulfanylbenzoate?
The canonical SMILES for methyl 2-anilinosulfanylbenzoate is COC(=O)c1ccccc1SNc1ccccc1.
What is the InChIKey of methyl 2-anilinosulfanylbenzoate?
The InChIKey is RXQDWALLLVIUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-17-14(16)12-9-5-6-10-13(12)18-15-11-7-3-2-4-8-11/h2-10,15H,1H3.
What are the key properties of methyl 2-anilinosulfanylbenzoate?
methyl 2-anilinosulfanylbenzoate has a molecular weight of 259.33 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-anilinosulfanylbenzoate is sourced from PubChem (CID 597657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).