2-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxylic acid

C8H11F3O3S — CID 83174489

IUPAC2-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CC(O)C(F)(F)F)CCCS1
InChIInChI=1S/C8H11F3O3S/c9-8(10,11)5(12)4-7(6(13)14)2-1-3-15-7/h5,12H,1-4H2,(H,13,14)
InChIKeyOGVFSXKTTBNEKP-UHFFFAOYSA-N
MW244.23 g/mol
LogP1.65
Rot. Bonds3

About 2-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxylic acid

2-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxylic acid (PubChem CID 83174489) has the molecular formula C8H11F3O3S and a molecular weight of 244.23 g/mol. Its IUPAC name is 2-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxylic acid
PubChem CID83174489
Molecular FormulaC8H11F3O3S
Molecular Weight244.23 g/mol
Exact Mass244.04
IUPAC Name2-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CC(O)C(F)(F)F)CCCS1
InChIInChI=1S/C8H11F3O3S/c9-8(10,11)5(12)4-7(6(13)14)2-1-3-15-7/h5,12H,1-4H2,(H,13,14)
InChIKeyOGVFSXKTTBNEKP-UHFFFAOYSA-N
XLogP1.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-Dioxothiolan-3-yl)-5,5,5-trifluoro-4-hydroxypentanoic acid
CID 79419082
2-(3,3,3-Trifluoropropyl)thiolane-2-carboxylic acid
CID 83173490
2-[2-(Trifluoromethoxy)ethyl]thiolane-2-carboxylic acid
CID 83173587
2-[2-(2,2,2-Trifluoroethoxy)ethyl]thiolane-2-carboxylic acid
CID 83174400
2,2-Difluoro-3-hydroxy-3-(thiolan-3-yl)propanoic acid
CID 107133584
2-(3-Fluoro-2-hydroxypropyl)thiolane-2-carbaldehyde
CID 165588749
2-(2-Hydroxybutyl)thiolane-2-carboxylic acid
CID 83173580
2-(2-Hydroxypropyl)thiolane-2-carboxylic acid
CID 83173679
2-(2-Hydroxyethyl)thiolane-2-carboxylic acid
CID 83173849
2-(3-Hydroxybutan-2-yl)thiolane-2-carboxylic acid
CID 83174583
2-(2-Methoxypropyl)thiolane-2-carboxylic acid
CID 104170681
4-Hydroxy-4-(thiolan-3-yl)butanoic acid
CID 107133432

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxylic acid?
The IUPAC name of 2-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxylic acid (CID 83174489) is 2-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxylic acid.
What is the SMILES notation for 2-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxylic acid?
The canonical SMILES for 2-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxylic acid is O=C(O)C1(CC(O)C(F)(F)F)CCCS1.
What is the InChIKey of 2-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxylic acid?
The InChIKey is OGVFSXKTTBNEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3S/c9-8(10,11)5(12)4-7(6(13)14)2-1-3-15-7/h5,12H,1-4H2,(H,13,14).
What are the key properties of 2-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxylic acid?
2-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxylic acid has a molecular weight of 244.23 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxylic acid is sourced from PubChem (CID 83174489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).