2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid

C13H15FO5S — CID 171876160

IUPAC2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid
SMILESCC(=O)SCCC(O)C(O)c1cccc(F)c1C(=O)O
InChIInChI=1S/C13H15FO5S/c1-7(15)20-6-5-10(16)12(17)8-3-2-4-9(14)11(8)13(18)19/h2-4,10,12,16-17H,5-6H2,1H3,(H,18,19)
InChIKeyUQTFUGBOUIIJAX-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.59
Rot. Bonds6

About 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid

2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid (PubChem CID 171876160) has the molecular formula C13H15FO5S and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid
PubChem CID171876160
Molecular FormulaC13H15FO5S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC Name2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid
SMILESCC(=O)SCCC(O)C(O)c1cccc(F)c1C(=O)O
InChIInChI=1S/C13H15FO5S/c1-7(15)20-6-5-10(16)12(17)8-3-2-4-9(14)11(8)13(18)19/h2-4,10,12,16-17H,5-6H2,1H3,(H,18,19)
InChIKeyUQTFUGBOUIIJAX-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
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-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876210
2-(3-bromo-1,2-dihydroxypropyl)-6-fluorobenzoic acid
CID 171860258
S-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875450
S-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875780
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507
S-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876371
S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875474
2-(2-carboxy-1,2-dihydroxyethyl)-6-fluorobenzoic acid
CID 170824233
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-6-aminobenzoic acid
CID 170822406
S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate
CID 171876109
S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate
CID 171876139

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid?
The IUPAC name of 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid (CID 171876160) is 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid?
The canonical SMILES for 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid is CC(=O)SCCC(O)C(O)c1cccc(F)c1C(=O)O.
What is the InChIKey of 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid?
The InChIKey is UQTFUGBOUIIJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO5S/c1-7(15)20-6-5-10(16)12(17)8-3-2-4-9(14)11(8)13(18)19/h2-4,10,12,16-17H,5-6H2,1H3,(H,18,19).
What are the key properties of 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid?
2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid has a molecular weight of 302.32 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid is sourced from PubChem (CID 171876160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).