2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid

C9H8F3NO3S — CID 165344033

IUPAC2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SC[C@H](O)C(F)(F)F
InChIInChI=1S/C9H8F3NO3S/c10-9(11,12)6(14)4-17-7-5(8(15)16)2-1-3-13-7/h1-3,6,14H,4H2,(H,15,16)/t6-/m0/s1
InChIKeyLWKQFLUOTFIPFN-LURJTMIESA-N
MW267.23 g/mol
LogP1.80
Rot. Bonds4

About 2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid

2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 165344033) has the molecular formula C9H8F3NO3S and a molecular weight of 267.23 g/mol. Its IUPAC name is 2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid
PubChem CID165344033
Molecular FormulaC9H8F3NO3S
Molecular Weight267.23 g/mol
Exact Mass267.02
IUPAC Name2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SC[C@H](O)C(F)(F)F
InChIInChI=1S/C9H8F3NO3S/c10-9(11,12)6(14)4-17-7-5(8(15)16)2-1-3-13-7/h1-3,6,14H,4H2,(H,15,16)/t6-/m0/s1
InChIKeyLWKQFLUOTFIPFN-LURJTMIESA-N
XLogP1.80
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2,3,3-tetrafluoropropylsulfanyl)pyridine-3-carboxylic acid
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2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
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2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 43242335
2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid
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2-[3-(4-fluorophenyl)-2-methylpropyl]sulfanylpyridine-3-carboxylic acid
CID 67521636
2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid
CID 114491383
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid
CID 66104811
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid
CID 112587932
2-but-3-ynylsulfanylpyridine-3-carboxylic acid
CID 24691069
2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid
CID 43238191

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid (CID 165344033) is 2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid is O=C(O)c1cccnc1SC[C@H](O)C(F)(F)F.
What is the InChIKey of 2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is LWKQFLUOTFIPFN-LURJTMIESA-N. The full InChI is InChI=1S/C9H8F3NO3S/c10-9(11,12)6(14)4-17-7-5(8(15)16)2-1-3-13-7/h1-3,6,14H,4H2,(H,15,16)/t6-/m0/s1.
What are the key properties of 2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid?
2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 267.23 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 165344033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).