ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-phenylacetate

C16H16FNO2S — CID 106676912

IUPACethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-phenylacetate
SMILESCCOC(=O)C(Sc1cc(F)ccc1N)c1ccccc1
InChIInChI=1S/C16H16FNO2S/c1-2-20-16(19)15(11-6-4-3-5-7-11)21-14-10-12(17)8-9-13(14)18/h3-10,15H,2,18H2,1H3
InChIKeyQHNWOFRHTYOJQZ-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.80
Rot. Bonds5

About ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-phenylacetate

ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-phenylacetate (PubChem CID 106676912) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-phenylacetate
PubChem CID106676912
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Nameethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-phenylacetate
SMILESCCOC(=O)C(Sc1cc(F)ccc1N)c1ccccc1
InChIInChI=1S/C16H16FNO2S/c1-2-20-16(19)15(11-6-4-3-5-7-11)21-14-10-12(17)8-9-13(14)18/h3-10,15H,2,18H2,1H3
InChIKeyQHNWOFRHTYOJQZ-UHFFFAOYSA-N
XLogP3.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepine-3-carboxylate
CID 42643703
3-(2-Aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoic acid
CID 13327095
[2-(4-Aminophenylthio)-4-fluorophenyl]acetic acid
CID 12756953
Ethyl 2-(2-amino-5-fluorophenyl)-2-ethylsulfanylacetate
CID 22751596
Methyl 3-(((2-amino-4-fluorophenyl)thio)methyl)benzoate
CID 43304147
Methyl 4-(((2-amino-4-fluorophenyl)thio)methyl)benzoate
CID 43304285
Methyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
CID 54264337
alpha-[[(2-Aminophenyl)-thio]-methyl]-4-(trifluoromethyl)-benzene acetic acid
CID 54486421
Ethyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate
CID 58326448
2-[(2-Amino-4-fluorophenyl)sulfanylmethyl]-2-butylhexanoic acid
CID 59925811
Methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 67795431
3-(2-Aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 67941505

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-phenylacetate?
The IUPAC name of ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-phenylacetate (CID 106676912) is ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-phenylacetate.
What is the SMILES notation for ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-phenylacetate?
The canonical SMILES for ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-phenylacetate is CCOC(=O)C(Sc1cc(F)ccc1N)c1ccccc1.
What is the InChIKey of ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-phenylacetate?
The InChIKey is QHNWOFRHTYOJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-2-20-16(19)15(11-6-4-3-5-7-11)21-14-10-12(17)8-9-13(14)18/h3-10,15H,2,18H2,1H3.
What are the key properties of ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-phenylacetate?
ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-phenylacetate has a molecular weight of 305.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-phenylacetate is sourced from PubChem (CID 106676912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).