4-(2-amino-4-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid

C11H12FNO2S — CID 77076261

IUPAC4-(2-amino-4-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid
SMILESCC(=CCSc1ccc(F)cc1N)C(=O)O
InChIInChI=1S/C11H12FNO2S/c1-7(11(14)15)4-5-16-10-3-2-8(12)6-9(10)13/h2-4,6H,5,13H2,1H3,(H,14,15)
InChIKeyNLPDFJXBKMVIFG-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.53
Rot. Bonds4

About 4-(2-amino-4-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid

4-(2-amino-4-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid (PubChem CID 77076261) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-(2-amino-4-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2-amino-4-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid
PubChem CID77076261
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC Name4-(2-amino-4-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid
SMILESCC(=CCSc1ccc(F)cc1N)C(=O)O
InChIInChI=1S/C11H12FNO2S/c1-7(11(14)15)4-5-16-10-3-2-8(12)6-9(10)13/h2-4,6H,5,13H2,1H3,(H,14,15)
InChIKeyNLPDFJXBKMVIFG-UHFFFAOYSA-N
XLogP2.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-3-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid
CID 79141091
4-(4-amino-3-methylphenyl)sulfanyl-2-methylbut-2-enoic acid
CID 79148542
4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid
CID 77075793
5-fluoro-2-(2-methylprop-2-enylsulfanyl)aniline
CID 43304435
4-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-methylbut-2-enoic acid
CID 77075238
4-(2-amino-4-fluorophenyl)sulfanylbutanehydrazide
CID 63581095
5-fluoro-2-(methoxymethylsulfanyl)aniline
CID 65364453
2-(2-amino-4-fluorophenyl)sulfanyl-N-(1-phenylethyl)acetamide
CID 43304215
methyl N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]carbamate
CID 43304109
methyl 4-(2-amino-5-fluorophenyl)sulfanyl-2-ethylbut-2-enoate
CID 79148673
5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397385
2-(2-amino-4-fluorophenyl)sulfanyl-1-phenylethanol
CID 60883938

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid?
The IUPAC name of 4-(2-amino-4-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid (CID 77076261) is 4-(2-amino-4-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(2-amino-4-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(2-amino-4-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid is CC(=CCSc1ccc(F)cc1N)C(=O)O.
What is the InChIKey of 4-(2-amino-4-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid?
The InChIKey is NLPDFJXBKMVIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S/c1-7(11(14)15)4-5-16-10-3-2-8(12)6-9(10)13/h2-4,6H,5,13H2,1H3,(H,14,15).
What are the key properties of 4-(2-amino-4-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid?
4-(2-amino-4-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid has a molecular weight of 241.29 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid is sourced from PubChem (CID 77076261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).