ethyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate

C15H14FNO2S — CID 58326448

IUPACethyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)ccc1Sc1ccccc1N
InChIInChI=1S/C15H14FNO2S/c1-2-19-15(18)11-9-10(16)7-8-13(11)20-14-6-4-3-5-12(14)17/h3-9H,2,17H2,1H3
InChIKeyOBCJCDDVWWAXJW-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.74
Rot. Bonds4

About ethyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate

ethyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate (PubChem CID 58326448) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate
PubChem CID58326448
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC Nameethyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)ccc1Sc1ccccc1N
InChIInChI=1S/C15H14FNO2S/c1-2-19-15(18)11-9-10(16)7-8-13(11)20-14-6-4-3-5-12(14)17/h3-9H,2,17H2,1H3
InChIKeyOBCJCDDVWWAXJW-UHFFFAOYSA-N
XLogP3.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.74
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 ethyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate?
The IUPAC name of ethyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate (CID 58326448) is ethyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate.
What is the SMILES notation for ethyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate?
The canonical SMILES for ethyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate is CCOC(=O)c1cc(F)ccc1Sc1ccccc1N.
What is the InChIKey of ethyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate?
The InChIKey is OBCJCDDVWWAXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2S/c1-2-19-15(18)11-9-10(16)7-8-13(11)20-14-6-4-3-5-12(14)17/h3-9H,2,17H2,1H3.
What are the key properties of ethyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate?
ethyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate has a molecular weight of 291.35 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate is sourced from PubChem (CID 58326448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).