4-(4-amino-3-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid

C11H12FNO2S — CID 79141091

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

About 4-(4-amino-3-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid

4-(4-amino-3-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid (PubChem CID 79141091) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-(4-amino-3-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4-amino-3-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid
PubChem CID79141091
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC Name4-(4-amino-3-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid
SMILESCC(=CCSc1ccc(N)c(F)c1)C(=O)O
InChIInChI=1S/C11H12FNO2S/c1-7(11(14)15)4-5-16-8-2-3-10(13)9(12)6-8/h2-4,6H,5,13H2,1H3,(H,14,15)
InChIKeyNNWMXDAENFDYDX-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-methylphenyl)sulfanyl-2-methylbut-2-enoic acid
CID 79148542
(E)-4-(4-amino-3-fluorophenyl)sulfanylbut-2-enoic acid
CID 79141714
4-(2-amino-4-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid
CID 77076261
2-[(4-amino-3-fluorophenyl)sulfanylmethyl]prop-2-enoic acid
CID 79140636
4-(3-chloroprop-2-enylsulfanyl)-2-fluoroaniline
CID 79141484
4-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-methylbut-2-enoic acid
CID 77075238
methyl 3-(4-amino-3-fluorophenyl)sulfanyl-2-bromopropanoate
CID 81091420
methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate
CID 79141965
4-(4-amino-3-chlorophenyl)sulfanyl-2-ethylbut-2-enoic acid
CID 79150021
2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide
CID 79141366
2-(4-amino-3-fluorophenyl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 79140915
2-fluoro-4-(2-methylpropylsulfanyl)aniline
CID 79140638

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid?
The IUPAC name of 4-(4-amino-3-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid (CID 79141091) is 4-(4-amino-3-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(4-amino-3-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(4-amino-3-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid is CC(=CCSc1ccc(N)c(F)c1)C(=O)O.
What is the InChIKey of 4-(4-amino-3-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid?
The InChIKey is NNWMXDAENFDYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S/c1-7(11(14)15)4-5-16-8-2-3-10(13)9(12)6-8/h2-4,6H,5,13H2,1H3,(H,14,15).
What are the key properties of 4-(4-amino-3-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid?
4-(4-amino-3-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-(4-amino-3-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid is sourced from PubChem (CID 79141091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).