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

C9H15FO3S — CID 79955368

IUPAC2-fluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid
SMILESCC1(C)CCSCC1(O)C(F)C(=O)O
InChIInChI=1S/C9H15FO3S/c1-8(2)3-4-14-5-9(8,13)6(10)7(11)12/h6,13H,3-5H2,1-2H3,(H,11,12)
InChIKeyZGIFMFSVSVISRG-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.30
Rot. Bonds2

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

2-fluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid (PubChem CID 79955368) has the molecular formula C9H15FO3S and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-fluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid
PubChem CID79955368
Molecular FormulaC9H15FO3S
Molecular Weight222.28 g/mol
Exact Mass222.07
IUPAC Name2-fluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid
SMILESCC1(C)CCSCC1(O)C(F)C(=O)O
InChIInChI=1S/C9H15FO3S/c1-8(2)3-4-14-5-9(8,13)6(10)7(11)12/h6,13H,3-5H2,1-2H3,(H,11,12)
InChIKeyZGIFMFSVSVISRG-UHFFFAOYSA-N
XLogP1.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.30
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-4,4-dimethylthian-3-yl)acetic acid?
The IUPAC name of 2-fluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid (CID 79955368) is 2-fluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid.
What is the SMILES notation for 2-fluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid?
The canonical SMILES for 2-fluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid is CC1(C)CCSCC1(O)C(F)C(=O)O.
What is the InChIKey of 2-fluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid?
The InChIKey is ZGIFMFSVSVISRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO3S/c1-8(2)3-4-14-5-9(8,13)6(10)7(11)12/h6,13H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 2-fluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid?
2-fluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid has a molecular weight of 222.28 g/mol, XLogP of 1.30, 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-4,4-dimethylthian-3-yl)acetic acid is sourced from PubChem (CID 79955368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).