methyl 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate

C15H14FNO2S — CID 82976415

IUPACmethyl 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSc1ccc(F)cc1N
InChIInChI=1S/C15H14FNO2S/c1-19-15(18)12-5-3-2-4-10(12)9-20-14-7-6-11(16)8-13(14)17/h2-8H,9,17H2,1H3
InChIKeyWTQUFFKYFZQLSS-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.49
Rot. Bonds4

About methyl 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate

methyl 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate (PubChem CID 82976415) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate
PubChem CID82976415
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC Namemethyl 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSc1ccc(F)cc1N
InChIInChI=1S/C15H14FNO2S/c1-19-15(18)12-5-3-2-4-10(12)9-20-14-7-6-11(16)8-13(14)17/h2-8H,9,17H2,1H3
InChIKeyWTQUFFKYFZQLSS-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
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-amino-4-fluorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate (CID 82976415) is methyl 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate is COC(=O)c1ccccc1CSc1ccc(F)cc1N.
What is the InChIKey of methyl 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate?
The InChIKey is WTQUFFKYFZQLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2S/c1-19-15(18)12-5-3-2-4-10(12)9-20-14-7-6-11(16)8-13(14)17/h2-8H,9,17H2,1H3.
What are the key properties of methyl 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate?
methyl 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate has a molecular weight of 291.35 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 82976415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).