2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid

C8H12F2O3S — CID 79950981

IUPAC2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid
SMILESCC1SCCCC1(O)C(F)(F)C(=O)O
InChIInChI=1S/C8H12F2O3S/c1-5-7(13,3-2-4-14-5)8(9,10)6(11)12/h5,13H,2-4H2,1H3,(H,11,12)
InChIKeyALWKRBNVRZGSKG-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.35
Rot. Bonds2

About 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid

2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid (PubChem CID 79950981) has the molecular formula C8H12F2O3S and a molecular weight of 226.24 g/mol. Its IUPAC name is 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid
PubChem CID79950981
Molecular FormulaC8H12F2O3S
Molecular Weight226.24 g/mol
Exact Mass226.05
IUPAC Name2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid
SMILESCC1SCCCC1(O)C(F)(F)C(=O)O
InChIInChI=1S/C8H12F2O3S/c1-5-7(13,3-2-4-14-5)8(9,10)6(11)12/h5,13H,2-4H2,1H3,(H,11,12)
InChIKeyALWKRBNVRZGSKG-UHFFFAOYSA-N
XLogP1.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid?
The IUPAC name of 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid (CID 79950981) is 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid.
What is the SMILES notation for 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid?
The canonical SMILES for 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid is CC1SCCCC1(O)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid?
The InChIKey is ALWKRBNVRZGSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O3S/c1-5-7(13,3-2-4-14-5)8(9,10)6(11)12/h5,13H,2-4H2,1H3,(H,11,12).
What are the key properties of 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid?
2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid has a molecular weight of 226.24 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid is sourced from PubChem (CID 79950981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).