2-fluoro-2-(4-hydroxy-2,3-dihydrothiochromen-4-yl)acetic acid

C11H11FO3S — CID 79367441

IUPAC2-fluoro-2-(4-hydroxy-2,3-dihydrothiochromen-4-yl)acetic acid
SMILESO=C(O)C(F)C1(O)CCSc2ccccc21
InChIInChI=1S/C11H11FO3S/c12-9(10(13)14)11(15)5-6-16-8-4-2-1-3-7(8)11/h1-4,9,15H,5-6H2,(H,13,14)
InChIKeyWREDRMAGPCUFEQ-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.79
Rot. Bonds2

About 2-fluoro-2-(4-hydroxy-2,3-dihydrothiochromen-4-yl)acetic acid

2-fluoro-2-(4-hydroxy-2,3-dihydrothiochromen-4-yl)acetic acid (PubChem CID 79367441) has the molecular formula C11H11FO3S and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-fluoro-2-(4-hydroxy-2,3-dihydrothiochromen-4-yl)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(4-hydroxy-2,3-dihydrothiochromen-4-yl)acetic acid
PubChem CID79367441
Molecular FormulaC11H11FO3S
Molecular Weight242.27 g/mol
Exact Mass242.04
IUPAC Name2-fluoro-2-(4-hydroxy-2,3-dihydrothiochromen-4-yl)acetic acid
SMILESO=C(O)C(F)C1(O)CCSc2ccccc21
InChIInChI=1S/C11H11FO3S/c12-9(10(13)14)11(15)5-6-16-8-4-2-1-3-7(8)11/h1-4,9,15H,5-6H2,(H,13,14)
InChIKeyWREDRMAGPCUFEQ-UHFFFAOYSA-N
XLogP1.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(4-hydroxy-2,3-dihydrothiochromen-4-yl)acetic acid?
The IUPAC name of 2-fluoro-2-(4-hydroxy-2,3-dihydrothiochromen-4-yl)acetic acid (CID 79367441) is 2-fluoro-2-(4-hydroxy-2,3-dihydrothiochromen-4-yl)acetic acid.
What is the SMILES notation for 2-fluoro-2-(4-hydroxy-2,3-dihydrothiochromen-4-yl)acetic acid?
The canonical SMILES for 2-fluoro-2-(4-hydroxy-2,3-dihydrothiochromen-4-yl)acetic acid is O=C(O)C(F)C1(O)CCSc2ccccc21.
What is the InChIKey of 2-fluoro-2-(4-hydroxy-2,3-dihydrothiochromen-4-yl)acetic acid?
The InChIKey is WREDRMAGPCUFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3S/c12-9(10(13)14)11(15)5-6-16-8-4-2-1-3-7(8)11/h1-4,9,15H,5-6H2,(H,13,14).
What are the key properties of 2-fluoro-2-(4-hydroxy-2,3-dihydrothiochromen-4-yl)acetic acid?
2-fluoro-2-(4-hydroxy-2,3-dihydrothiochromen-4-yl)acetic acid has a molecular weight of 242.27 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(4-hydroxy-2,3-dihydrothiochromen-4-yl)acetic acid is sourced from PubChem (CID 79367441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).