2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid

C10H12FNO3S — CID 79512385

IUPAC2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid
SMILESCCOc1ccc(N)c(SC(F)C(=O)O)c1
InChIInChI=1S/C10H12FNO3S/c1-2-15-6-3-4-7(12)8(5-6)16-9(11)10(13)14/h3-5,9H,2,12H2,1H3,(H,13,14)
InChIKeyDIURJYPLMAMNLP-UHFFFAOYSA-N
MW245.27 g/mol
LogP2.14
Rot. Bonds5

About 2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid

2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid (PubChem CID 79512385) has the molecular formula C10H12FNO3S and a molecular weight of 245.27 g/mol. Its IUPAC name is 2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid
PubChem CID79512385
Molecular FormulaC10H12FNO3S
Molecular Weight245.27 g/mol
Exact Mass245.05
IUPAC Name2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid
SMILESCCOc1ccc(N)c(SC(F)C(=O)O)c1
InChIInChI=1S/C10H12FNO3S/c1-2-15-6-3-4-7(12)8(5-6)16-9(11)10(13)14/h3-5,9H,2,12H2,1H3,(H,13,14)
InChIKeyDIURJYPLMAMNLP-UHFFFAOYSA-N
XLogP2.14
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-ethoxyphenyl)sulfanyl-N-prop-2-ynylpropanamide
CID 79518987
4-(2-amino-5-ethoxyphenyl)sulfanylpentanehydrazide
CID 79512196
4-ethoxy-2-(trifluoromethylsulfanyl)aniline
CID 79526639
1-amino-3-(2-amino-5-ethoxyphenyl)sulfanylpropan-2-ol
CID 104643517
4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline
CID 79526787
2-(2-amino-5-ethoxyphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 79526927
2-(2-amino-5-ethoxyphenyl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 79527004
ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-fluoroacetate
CID 79367155
4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline
CID 79526633
2-(2-amino-5-ethoxyphenyl)sulfanyl-N-pentan-2-ylacetamide
CID 79518904
4-ethoxy-2-(2,2,2-trifluoroethoxymethylsulfanyl)aniline
CID 106705107
5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630115

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid?
The IUPAC name of 2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid (CID 79512385) is 2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid.
What is the SMILES notation for 2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid?
The canonical SMILES for 2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid is CCOc1ccc(N)c(SC(F)C(=O)O)c1.
What is the InChIKey of 2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid?
The InChIKey is DIURJYPLMAMNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO3S/c1-2-15-6-3-4-7(12)8(5-6)16-9(11)10(13)14/h3-5,9H,2,12H2,1H3,(H,13,14).
What are the key properties of 2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid?
2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid has a molecular weight of 245.27 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid is sourced from PubChem (CID 79512385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).