2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium;2,3,4-trihydroxy-4-oxobutanoate

C17H18FNO6S — CID 18529096

IUPAC2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium;2,3,4-trihydroxy-4-oxobutanoate
SMILESFc1ccc(SCCc2cccc[nH+]2)cc1.O=C([O-])C(O)C(O)C(=O)O
InChIInChI=1S/C13H12FNS.C4H6O6/c14-11-4-6-13(7-5-11)16-10-8-12-3-1-2-9-15-12;5-1(3(7)8)2(6)4(9)10/h1-7,9H,8,10H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyGIAOYKOSLUKLOX-UHFFFAOYSA-N
MW383.40 g/mol
LogP-0.48
Rot. Bonds7

About 2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium;2,3,4-trihydroxy-4-oxobutanoate

2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium;2,3,4-trihydroxy-4-oxobutanoate (PubChem CID 18529096) has the molecular formula C17H18FNO6S and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium;2,3,4-trihydroxy-4-oxobutanoate.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium;2,3,4-trihydroxy-4-oxobutanoate
PubChem CID18529096
Molecular FormulaC17H18FNO6S
Molecular Weight383.40 g/mol
Exact Mass383.08
IUPAC Name2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium;2,3,4-trihydroxy-4-oxobutanoate
SMILESFc1ccc(SCCc2cccc[nH+]2)cc1.O=C([O-])C(O)C(O)C(=O)O
InChIInChI=1S/C13H12FNS.C4H6O6/c14-11-4-6-13(7-5-11)16-10-8-12-3-1-2-9-15-12;5-1(3(7)8)2(6)4(9)10/h1-7,9H,8,10H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyGIAOYKOSLUKLOX-UHFFFAOYSA-N
XLogP-0.48
TPSA132.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium;2,3,4-trihydroxy-4-oxobutanoate?
The IUPAC name of 2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium;2,3,4-trihydroxy-4-oxobutanoate (CID 18529096) is 2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium;2,3,4-trihydroxy-4-oxobutanoate.
What is the SMILES notation for 2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium;2,3,4-trihydroxy-4-oxobutanoate?
The canonical SMILES for 2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium;2,3,4-trihydroxy-4-oxobutanoate is Fc1ccc(SCCc2cccc[nH+]2)cc1.O=C([O-])C(O)C(O)C(=O)O.
What is the InChIKey of 2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium;2,3,4-trihydroxy-4-oxobutanoate?
The InChIKey is GIAOYKOSLUKLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNS.C4H6O6/c14-11-4-6-13(7-5-11)16-10-8-12-3-1-2-9-15-12;5-1(3(7)8)2(6)4(9)10/h1-7,9H,8,10H2;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium;2,3,4-trihydroxy-4-oxobutanoate?
2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium;2,3,4-trihydroxy-4-oxobutanoate has a molecular weight of 383.40 g/mol, XLogP of -0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium;2,3,4-trihydroxy-4-oxobutanoate is sourced from PubChem (CID 18529096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).