3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid

C11H12F3NO2S — CID 55180135

IUPAC3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid
SMILESCCC(CC(=O)O)Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C11H12F3NO2S/c1-2-8(5-10(16)17)18-9-4-3-7(6-15-9)11(12,13)14/h3-4,6,8H,2,5H2,1H3,(H,16,17)
InChIKeyPYEDYMLYNXOHMW-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.45
Rot. Bonds5

About 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid

3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid (PubChem CID 55180135) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid
PubChem CID55180135
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid
SMILESCCC(CC(=O)O)Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C11H12F3NO2S/c1-2-8(5-10(16)17)18-9-4-3-7(6-15-9)11(12,13)14/h3-4,6,8H,2,5H2,1H3,(H,16,17)
InChIKeyPYEDYMLYNXOHMW-UHFFFAOYSA-N
XLogP3.45
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-prop-2-ynyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 47145329
2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid
CID 64711456
2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid
CID 114908315
1-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one
CID 43426391
2-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
CID 43094741
(2R)-N-cyclopropyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 95900158
2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 79629137
N-cyclopentyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 51184992
N-ethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptan-4-amine
CID 64621878
2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanamide
CID 63035550
3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butanoic acid
CID 171878081
3-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]propanoic acid
CID 119140122

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid?
The IUPAC name of 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid (CID 55180135) is 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid.
What is the SMILES notation for 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid?
The canonical SMILES for 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid is CCC(CC(=O)O)Sc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid?
The InChIKey is PYEDYMLYNXOHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-2-8(5-10(16)17)18-9-4-3-7(6-15-9)11(12,13)14/h3-4,6,8H,2,5H2,1H3,(H,16,17).
What are the key properties of 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid?
3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid has a molecular weight of 279.28 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid is sourced from PubChem (CID 55180135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).