2-amino-2-(2,6-difluoro-3-methylsulfanylphenyl)acetic acid

C9H9F2NO2S — CID 117337661

IUPAC2-amino-2-(2,6-difluoro-3-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(F)c(C(N)C(=O)O)c1F
InChIInChI=1S/C9H9F2NO2S/c1-15-5-3-2-4(10)6(7(5)11)8(12)9(13)14/h2-3,8H,12H2,1H3,(H,13,14)
InChIKeyVMMGWPDOUBHUPK-UHFFFAOYSA-N
MW233.24 g/mol
LogP1.77
Rot. Bonds3

About 2-amino-2-(2,6-difluoro-3-methylsulfanylphenyl)acetic acid

2-amino-2-(2,6-difluoro-3-methylsulfanylphenyl)acetic acid (PubChem CID 117337661) has the molecular formula C9H9F2NO2S and a molecular weight of 233.24 g/mol. Its IUPAC name is 2-amino-2-(2,6-difluoro-3-methylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(2,6-difluoro-3-methylsulfanylphenyl)acetic acid
PubChem CID117337661
Molecular FormulaC9H9F2NO2S
Molecular Weight233.24 g/mol
Exact Mass233.03
IUPAC Name2-amino-2-(2,6-difluoro-3-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(F)c(C(N)C(=O)O)c1F
InChIInChI=1S/C9H9F2NO2S/c1-15-5-3-2-4(10)6(7(5)11)8(12)9(13)14/h2-3,8H,12H2,1H3,(H,13,14)
InChIKeyVMMGWPDOUBHUPK-UHFFFAOYSA-N
XLogP1.77
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,6-difluoro-3-methylsulfanylphenyl)propanoic acid
CID 117336107
(2S)-2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetic acid
CID 66510686
2-amino-2-[2-(dimethylamino)-3,6-difluorophenyl]acetic acid
CID 117115111
2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid
CID 84695213
(2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetic acid
CID 66512428
(2R)-2-amino-2-(2-fluoro-6-methylphenyl)acetic acid
CID 130997783
(2R)-2-amino-2-(2-fluoro-6-hydroxyphenyl)acetic acid
CID 130640522
2-(2,6-difluoro-3-methylsulfanylphenyl)acetic acid
CID 117310716
(2R)-2-amino-2-(2-methylsulfanylphenyl)acetic acid
CID 130742230
3-fluoro-6-methylsulfanylphthalic acid
CID 91881828
(2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 66512908
2-amino-2-(5,7-difluoro-1H-indol-6-yl)acetic acid
CID 117324730

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2,6-difluoro-3-methylsulfanylphenyl)acetic acid?
The IUPAC name of 2-amino-2-(2,6-difluoro-3-methylsulfanylphenyl)acetic acid (CID 117337661) is 2-amino-2-(2,6-difluoro-3-methylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-amino-2-(2,6-difluoro-3-methylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-amino-2-(2,6-difluoro-3-methylsulfanylphenyl)acetic acid is CSc1ccc(F)c(C(N)C(=O)O)c1F.
What is the InChIKey of 2-amino-2-(2,6-difluoro-3-methylsulfanylphenyl)acetic acid?
The InChIKey is VMMGWPDOUBHUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO2S/c1-15-5-3-2-4(10)6(7(5)11)8(12)9(13)14/h2-3,8H,12H2,1H3,(H,13,14).
What are the key properties of 2-amino-2-(2,6-difluoro-3-methylsulfanylphenyl)acetic acid?
2-amino-2-(2,6-difluoro-3-methylsulfanylphenyl)acetic acid has a molecular weight of 233.24 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2,6-difluoro-3-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 117337661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).