4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid

C12H12F2O5S — CID 170822511

IUPAC4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
SMILESCC(=O)SCC(O)C(O)c1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C12H12F2O5S/c1-5(15)20-4-10(16)11(17)6-2-9(14)7(12(18)19)3-8(6)13/h2-3,10-11,16-17H,4H2,1H3,(H,18,19)
InChIKeyWRKZCYBYTFVUSM-UHFFFAOYSA-N
MW306.29 g/mol
LogP1.34
Rot. Bonds5

About 4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid

4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid (PubChem CID 170822511) has the molecular formula C12H12F2O5S and a molecular weight of 306.29 g/mol. Its IUPAC name is 4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
PubChem CID170822511
Molecular FormulaC12H12F2O5S
Molecular Weight306.29 g/mol
Exact Mass306.04
IUPAC Name4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
SMILESCC(=O)SCC(O)C(O)c1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C12H12F2O5S/c1-5(15)20-4-10(16)11(17)6-2-9(14)7(12(18)19)3-8(6)13/h2-3,10-11,16-17H,4H2,1H3,(H,18,19)
InChIKeyWRKZCYBYTFVUSM-UHFFFAOYSA-N
XLogP1.34
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822194
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822207
4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170830635
S-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822626
4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171883626
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid
CID 170822400
4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171894377
2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid
CID 170822474
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959
S-[3-(2-chloro-5-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821779
S-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822623
S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate
CID 170821756

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid?
The IUPAC name of 4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid (CID 170822511) is 4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid.
What is the SMILES notation for 4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid?
The canonical SMILES for 4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid is CC(=O)SCC(O)C(O)c1cc(F)c(C(=O)O)cc1F.
What is the InChIKey of 4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid?
The InChIKey is WRKZCYBYTFVUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O5S/c1-5(15)20-4-10(16)11(17)6-2-9(14)7(12(18)19)3-8(6)13/h2-3,10-11,16-17H,4H2,1H3,(H,18,19).
What are the key properties of 4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid?
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid has a molecular weight of 306.29 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid is sourced from PubChem (CID 170822511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).