2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid

C10H9F2NO3S — CID 2732308

IUPAC2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C10H9F2NO3S/c11-6-1-2-8(7(12)3-6)13-9(14)4-17-5-10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)
InChIKeyRKEYYYKEKAYVOO-UHFFFAOYSA-N
MW261.25 g/mol
LogP1.72
Rot. Bonds5

About 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 2732308) has the molecular formula C10H9F2NO3S and a molecular weight of 261.25 g/mol. Its IUPAC name is 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID2732308
Molecular FormulaC10H9F2NO3S
Molecular Weight261.25 g/mol
Exact Mass261.03
IUPAC Name2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C10H9F2NO3S/c11-6-1-2-8(7(12)3-6)13-9(14)4-17-5-10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)
InChIKeyRKEYYYKEKAYVOO-UHFFFAOYSA-N
XLogP1.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylbutylsulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4215969
N-(2,4-difluorophenyl)-2-prop-2-enylsulfanylacetamide
CID 52644992
2-[2-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-2-oxoethyl]sulfanylacetic acid
CID 120551373
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 9164992
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 134016978
3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid
CID 104569376
2-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 112684608
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353461
N-(2,4-difluorophenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]acetamide
CID 134017107
N-(2,4-difluorophenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 110688890
4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid
CID 43473485
2-(2,4-difluoroanilino)-N-(2,4-difluorophenyl)acetamide
CID 109011050

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid (CID 2732308) is 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is RKEYYYKEKAYVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO3S/c11-6-1-2-8(7(12)3-6)13-9(14)4-17-5-10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 261.25 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2732308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).