2-fluoro-3-hydroxy-3-(thian-4-yl)propanoic acid

C8H13FO3S — CID 105461680

IUPAC2-fluoro-3-hydroxy-3-(thian-4-yl)propanoic acid
SMILESO=C(O)C(F)C(O)C1CCSCC1
InChIInChI=1S/C8H13FO3S/c9-6(8(11)12)7(10)5-1-3-13-4-2-5/h5-7,10H,1-4H2,(H,11,12)
InChIKeyVXTGGIXCSSVCQM-UHFFFAOYSA-N
MW208.25 g/mol
LogP0.91
Rot. Bonds3

About 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoic acid

2-fluoro-3-hydroxy-3-(thian-4-yl)propanoic acid (PubChem CID 105461680) has the molecular formula C8H13FO3S and a molecular weight of 208.25 g/mol. Its IUPAC name is 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoic acid.

Molecular Properties

Compound Name2-fluoro-3-hydroxy-3-(thian-4-yl)propanoic acid
PubChem CID105461680
Molecular FormulaC8H13FO3S
Molecular Weight208.25 g/mol
Exact Mass208.06
IUPAC Name2-fluoro-3-hydroxy-3-(thian-4-yl)propanoic acid
SMILESO=C(O)C(F)C(O)C1CCSCC1
InChIInChI=1S/C8H13FO3S/c9-6(8(11)12)7(10)5-1-3-13-4-2-5/h5-7,10H,1-4H2,(H,11,12)
InChIKeyVXTGGIXCSSVCQM-UHFFFAOYSA-N
XLogP0.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2,2-difluoro-2-(3-hydroxythian-3-yl)acetate
CID 62873496
2-Fluoro-2-(3-hydroxythian-3-yl)acetic acid
CID 79366891
Ethyl 2-fluoro-2-(3-hydroxythian-3-yl)acetate
CID 79367005
2,2-Difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid
CID 79950981
2-Fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid
CID 79951183
Ethyl 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate
CID 79951279
4-Hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
CID 84802580
Methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate
CID 84805976
3-(3-Fluorothian-4-yl)propanoic acid
CID 105446125
3-Fluoro-3-(thian-4-yl)propanoic acid
CID 105446126
2-Fluoro-3-(thian-4-yl)propanoic acid
CID 105446129
Methyl 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoate
CID 105479147

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoic acid?
The IUPAC name of 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoic acid (CID 105461680) is 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoic acid.
What is the SMILES notation for 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoic acid?
The canonical SMILES for 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoic acid is O=C(O)C(F)C(O)C1CCSCC1.
What is the InChIKey of 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoic acid?
The InChIKey is VXTGGIXCSSVCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO3S/c9-6(8(11)12)7(10)5-1-3-13-4-2-5/h5-7,10H,1-4H2,(H,11,12).
What are the key properties of 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoic acid?
2-fluoro-3-hydroxy-3-(thian-4-yl)propanoic acid has a molecular weight of 208.25 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoic acid is sourced from PubChem (CID 105461680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).