2-fluoro-2-(4-methylsulfanylphenyl)acetic acid

C9H9FO2S — CID 22350081

IUPAC2-fluoro-2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(C(F)C(=O)O)cc1
InChIInChI=1S/C9H9FO2S/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8H,1H3,(H,11,12)
InChIKeyHNNLRQONDFOALT-UHFFFAOYSA-N
MW200.23 g/mol
LogP2.50
Rot. Bonds3

About 2-fluoro-2-(4-methylsulfanylphenyl)acetic acid

2-fluoro-2-(4-methylsulfanylphenyl)acetic acid (PubChem CID 22350081) has the molecular formula C9H9FO2S and a molecular weight of 200.23 g/mol. Its IUPAC name is 2-fluoro-2-(4-methylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(4-methylsulfanylphenyl)acetic acid
PubChem CID22350081
Molecular FormulaC9H9FO2S
Molecular Weight200.23 g/mol
Exact Mass200.03
IUPAC Name2-fluoro-2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(C(F)C(=O)O)cc1
InChIInChI=1S/C9H9FO2S/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8H,1H3,(H,11,12)
InChIKeyHNNLRQONDFOALT-UHFFFAOYSA-N
XLogP2.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-fluoro-2-phenylacetic acid
CID 7003723
2-(4-chlorophenyl)-2-fluoroacetic acid
CID 12602113
2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid
CID 63704292
3-(4-methylsulfanylphenyl)pentanedioic acid
CID 175520589
2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid
CID 60991973
3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid
CID 116908085
1-bromo-1-(4-methylsulfanylphenyl)propan-2-one
CID 116859812
1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene
CID 15747198
2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid
CID 84747006
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 171250617
2,3-dimethyl-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid
CID 76992939

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(4-methylsulfanylphenyl)acetic acid?
The IUPAC name of 2-fluoro-2-(4-methylsulfanylphenyl)acetic acid (CID 22350081) is 2-fluoro-2-(4-methylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-fluoro-2-(4-methylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-fluoro-2-(4-methylsulfanylphenyl)acetic acid is CSc1ccc(C(F)C(=O)O)cc1.
What is the InChIKey of 2-fluoro-2-(4-methylsulfanylphenyl)acetic acid?
The InChIKey is HNNLRQONDFOALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO2S/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8H,1H3,(H,11,12).
What are the key properties of 2-fluoro-2-(4-methylsulfanylphenyl)acetic acid?
2-fluoro-2-(4-methylsulfanylphenyl)acetic acid has a molecular weight of 200.23 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(4-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 22350081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).