3-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutanoic acid

C11H14FNO2S — CID 79391473

IUPAC3-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutanoic acid
SMILESCC(Sc1cc(N)cc(F)c1)C(C)C(=O)O
InChIInChI=1S/C11H14FNO2S/c1-6(11(14)15)7(2)16-10-4-8(12)3-9(13)5-10/h3-7H,13H2,1-2H3,(H,14,15)
InChIKeyJBCRTRDXSPXIBO-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.61
Rot. Bonds4

About 3-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutanoic acid

3-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutanoic acid (PubChem CID 79391473) has the molecular formula C11H14FNO2S and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutanoic acid
PubChem CID79391473
Molecular FormulaC11H14FNO2S
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Name3-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutanoic acid
SMILESCC(Sc1cc(N)cc(F)c1)C(C)C(=O)O
InChIInChI=1S/C11H14FNO2S/c1-6(11(14)15)7(2)16-10-4-8(12)3-9(13)5-10/h3-7H,13H2,1-2H3,(H,14,15)
InChIKeyJBCRTRDXSPXIBO-UHFFFAOYSA-N
XLogP2.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromophenyl)sulfanyl-2-methylbutanoic acid
CID 79391052
2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355288
2-[(3-amino-5-fluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 68746660
methyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate
CID 60877672
3-(2-ethylbutylsulfanyl)-5-fluoroaniline
CID 82927999
3-fluoro-5-(4-fluorophenyl)sulfanylaniline
CID 60876908
2-(4-fluorophenyl)sulfanylpropanoic acid
CID 11820095
4-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutan-2-ol
CID 79355899
methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
CID 10353592
2-(3-amino-5-fluorophenyl)sulfanylpyrimidine-4,6-diamine
CID 61297881
4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide
CID 114483888
3-(4-tert-butylphenyl)sulfanyl-5-fluoroaniline
CID 63539046

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutanoic acid?
The IUPAC name of 3-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutanoic acid (CID 79391473) is 3-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutanoic acid.
What is the SMILES notation for 3-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutanoic acid?
The canonical SMILES for 3-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutanoic acid is CC(Sc1cc(N)cc(F)c1)C(C)C(=O)O.
What is the InChIKey of 3-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutanoic acid?
The InChIKey is JBCRTRDXSPXIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2S/c1-6(11(14)15)7(2)16-10-4-8(12)3-9(13)5-10/h3-7H,13H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutanoic acid?
3-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutanoic acid has a molecular weight of 243.30 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutanoic acid is sourced from PubChem (CID 79391473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).