2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid

C8H13FO3S — CID 79951183

IUPAC2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid
SMILESCC1SCCCC1(O)C(F)C(=O)O
InChIInChI=1S/C8H13FO3S/c1-5-8(12,3-2-4-13-5)6(9)7(10)11/h5-6,12H,2-4H2,1H3,(H,10,11)
InChIKeyMDRVGXHBEBIUTP-UHFFFAOYSA-N
MW208.25 g/mol
LogP1.06
Rot. Bonds2

About 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid

2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid (PubChem CID 79951183) has the molecular formula C8H13FO3S and a molecular weight of 208.25 g/mol. Its IUPAC name is 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid
PubChem CID79951183
Molecular FormulaC8H13FO3S
Molecular Weight208.25 g/mol
Exact Mass208.06
IUPAC Name2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid
SMILESCC1SCCCC1(O)C(F)C(=O)O
InChIInChI=1S/C8H13FO3S/c1-5-8(12,3-2-4-13-5)6(9)7(10)11/h5-6,12H,2-4H2,1H3,(H,10,11)
InChIKeyMDRVGXHBEBIUTP-UHFFFAOYSA-N
XLogP1.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid?
The IUPAC name of 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid (CID 79951183) is 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid.
What is the SMILES notation for 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid?
The canonical SMILES for 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid is CC1SCCCC1(O)C(F)C(=O)O.
What is the InChIKey of 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid?
The InChIKey is MDRVGXHBEBIUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO3S/c1-5-8(12,3-2-4-13-5)6(9)7(10)11/h5-6,12H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid?
2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid has a molecular weight of 208.25 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid is sourced from PubChem (CID 79951183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).