3-ethylsulfanylpropyl 4-amino-2-fluorobenzoate

C12H16FNO2S — CID 113337903

IUPAC3-ethylsulfanylpropyl 4-amino-2-fluorobenzoate
SMILESCCSCCCOC(=O)c1ccc(N)cc1F
InChIInChI=1S/C12H16FNO2S/c1-2-17-7-3-6-16-12(15)10-5-4-9(14)8-11(10)13/h4-5,8H,2-3,6-7,14H2,1H3
InChIKeyWVPUFJRELDRYCR-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.71
Rot. Bonds6

About 3-ethylsulfanylpropyl 4-amino-2-fluorobenzoate

3-ethylsulfanylpropyl 4-amino-2-fluorobenzoate (PubChem CID 113337903) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-ethylsulfanylpropyl 4-amino-2-fluorobenzoate.

Molecular Properties

Compound Name3-ethylsulfanylpropyl 4-amino-2-fluorobenzoate
PubChem CID113337903
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name3-ethylsulfanylpropyl 4-amino-2-fluorobenzoate
SMILESCCSCCCOC(=O)c1ccc(N)cc1F
InChIInChI=1S/C12H16FNO2S/c1-2-17-7-3-6-16-12(15)10-5-4-9(14)8-11(10)13/h4-5,8H,2-3,6-7,14H2,1H3
InChIKeyWVPUFJRELDRYCR-UHFFFAOYSA-N
XLogP2.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nonyl 4-amino-2-fluorobenzoate
CID 63450769
3-fluoropropyl 4-amino-2-fluorobenzoate
CID 81113664
2-propoxyethyl 4-amino-2-fluorobenzoate
CID 55231855
icosyl 2,4-difluorobenzoate
CID 91723271
butyl 4-amino-2-methylbenzoate
CID 45089758
3-(dimethylamino)propyl 5-amino-2-fluorobenzoate
CID 114526431
2-(4-amino-2-fluorobenzoyl)oxybutanoic acid
CID 64661191
(4-butoxycarbonyl-3-fluorophenyl)boronic acid
CID 156777150
carbamoyl 4-amino-2-fluorobenzoate
CID 88539668
5-hydroxypentyl 5-amino-2-fluorobenzoate
CID 62227358
1-(4-amino-2-fluorophenyl)ethanone
CID 14621110
ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate
CID 159041739

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanylpropyl 4-amino-2-fluorobenzoate?
The IUPAC name of 3-ethylsulfanylpropyl 4-amino-2-fluorobenzoate (CID 113337903) is 3-ethylsulfanylpropyl 4-amino-2-fluorobenzoate.
What is the SMILES notation for 3-ethylsulfanylpropyl 4-amino-2-fluorobenzoate?
The canonical SMILES for 3-ethylsulfanylpropyl 4-amino-2-fluorobenzoate is CCSCCCOC(=O)c1ccc(N)cc1F.
What is the InChIKey of 3-ethylsulfanylpropyl 4-amino-2-fluorobenzoate?
The InChIKey is WVPUFJRELDRYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-2-17-7-3-6-16-12(15)10-5-4-9(14)8-11(10)13/h4-5,8H,2-3,6-7,14H2,1H3.
What are the key properties of 3-ethylsulfanylpropyl 4-amino-2-fluorobenzoate?
3-ethylsulfanylpropyl 4-amino-2-fluorobenzoate has a molecular weight of 257.33 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylpropyl 4-amino-2-fluorobenzoate is sourced from PubChem (CID 113337903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).