2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid

C13H15FO5S — CID 170822479

IUPAC2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid
SMILESCC(=O)SCC(O)C(O)c1cc(F)ccc1CC(=O)O
InChIInChI=1S/C13H15FO5S/c1-7(15)20-6-11(16)13(19)10-5-9(14)3-2-8(10)4-12(17)18/h2-3,5,11,13,16,19H,4,6H2,1H3,(H,17,18)
InChIKeyPDGBRSLELKEBJL-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.13
Rot. Bonds6

About 2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid

2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid (PubChem CID 170822479) has the molecular formula C13H15FO5S and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid
PubChem CID170822479
Molecular FormulaC13H15FO5S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC Name2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid
SMILESCC(=O)SCC(O)C(O)c1cc(F)ccc1CC(=O)O
InChIInChI=1S/C13H15FO5S/c1-7(15)20-6-11(16)13(19)10-5-9(14)3-2-8(10)4-12(17)18/h2-3,5,11,13,16,19H,4,6H2,1H3,(H,17,18)
InChIKeyPDGBRSLELKEBJL-UHFFFAOYSA-N
XLogP1.13
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.13
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

S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821639
2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid
CID 170822474
S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822378
S-[3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822741
S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate
CID 170821756
2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170822237
2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid
CID 171866644
S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823230
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170822511
S-[3-(2-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821488
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid
CID 170822400
S-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823224

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid (CID 170822479) is 2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid is CC(=O)SCC(O)C(O)c1cc(F)ccc1CC(=O)O.
What is the InChIKey of 2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid?
The InChIKey is PDGBRSLELKEBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO5S/c1-7(15)20-6-11(16)13(19)10-5-9(14)3-2-8(10)4-12(17)18/h2-3,5,11,13,16,19H,4,6H2,1H3,(H,17,18).
What are the key properties of 2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid?
2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid has a molecular weight of 302.32 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid is sourced from PubChem (CID 170822479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).