2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid

C11H12FNO3S — CID 122110095

IUPAC2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid
SMILESCSCC(=O)Nc1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C11H12FNO3S/c1-17-6-10(14)13-8-3-2-7(4-11(15)16)9(12)5-8/h2-3,5H,4,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyMFTRBFXOBMKOCQ-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.75
Rot. Bonds5

About 2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid

2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid (PubChem CID 122110095) has the molecular formula C11H12FNO3S and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid
PubChem CID122110095
Molecular FormulaC11H12FNO3S
Molecular Weight257.29 g/mol
Exact Mass257.05
IUPAC Name2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid
SMILESCSCC(=O)Nc1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C11H12FNO3S/c1-17-6-10(14)13-8-3-2-7(4-11(15)16)9(12)5-8/h2-3,5H,4,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyMFTRBFXOBMKOCQ-UHFFFAOYSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-fluoro-4-hydroxyphenyl)-2-methylsulfanylacetamide
CID 64780305
2-[4-(butanoylamino)-2-fluorophenyl]acetic acid
CID 122110137
2-[2-fluoro-4-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid
CID 122110088
2-[2-fluoro-4-(3-propan-2-yloxypropanoylamino)phenyl]acetic acid
CID 122110010
2-[4-(3-butylsulfanylpropanoylamino)-2-fluorophenyl]acetic acid
CID 122109840
2-[2-fluoro-4-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]phenyl]acetic acid
CID 122110129
2-[2-fluoro-4-[(2-methoxy-2-methylpropanoyl)amino]phenyl]acetic acid
CID 122109787
2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237534
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
2-[4-(6-acetamidohexanoylamino)-2-fluorophenyl]acetic acid
CID 122110097
2-[4-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetyl]amino]-2-fluorophenyl]acetic acid
CID 122109803
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid (CID 122110095) is 2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid is CSCC(=O)Nc1ccc(CC(=O)O)c(F)c1.
What is the InChIKey of 2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid?
The InChIKey is MFTRBFXOBMKOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3S/c1-17-6-10(14)13-8-3-2-7(4-11(15)16)9(12)5-8/h2-3,5H,4,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid?
2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid has a molecular weight of 257.29 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid is sourced from PubChem (CID 122110095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).