2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid

C11H12FNO3S — CID 43237534

IUPAC2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccc(NC(=O)CSCC(=O)O)cc1F
InChIInChI=1S/C11H12FNO3S/c1-7-2-3-8(4-9(7)12)13-10(14)5-17-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyRKGXRGPKIZSUGT-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.89
Rot. Bonds5

About 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 43237534) has the molecular formula C11H12FNO3S and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID43237534
Molecular FormulaC11H12FNO3S
Molecular Weight257.29 g/mol
Exact Mass257.05
IUPAC Name2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccc(NC(=O)CSCC(=O)O)cc1F
InChIInChI=1S/C11H12FNO3S/c1-7-2-3-8(4-9(7)12)13-10(14)5-17-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyRKGXRGPKIZSUGT-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427666
3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 66136925
2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 710279
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid
CID 43442693
2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427829
2-(ethylamino)-N-(3-fluoro-4-methylphenyl)acetamide
CID 60641239
2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9427535
2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427810
2-[2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569427
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 8576420
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79801719
2-[2-fluoro-4-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid
CID 122110088

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid (CID 43237534) is 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid is Cc1ccc(NC(=O)CSCC(=O)O)cc1F.
What is the InChIKey of 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is RKGXRGPKIZSUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3S/c1-7-2-3-8(4-9(7)12)13-10(14)5-17-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 257.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 43237534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).