3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid

C10H10F3NO2S — CID 66329437

IUPAC3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C10H10F3NO2S/c1-6(4-9(15)16)17-8-5-7(2-3-14-8)10(11,12)13/h2-3,5-6H,4H2,1H3,(H,15,16)
InChIKeyXJWXBHJQQZYOQD-UHFFFAOYSA-N
MW265.26 g/mol
LogP3.06
Rot. Bonds4

About 3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid

3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid (PubChem CID 66329437) has the molecular formula C10H10F3NO2S and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
PubChem CID66329437
Molecular FormulaC10H10F3NO2S
Molecular Weight265.26 g/mol
Exact Mass265.04
IUPAC Name3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C10H10F3NO2S/c1-6(4-9(15)16)17-8-5-7(2-3-14-8)10(11,12)13/h2-3,5-6H,4H2,1H3,(H,15,16)
InChIKeyXJWXBHJQQZYOQD-UHFFFAOYSA-N
XLogP3.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid?
The IUPAC name of 3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid (CID 66329437) is 3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid.
What is the SMILES notation for 3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid?
The canonical SMILES for 3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid is CC(CC(=O)O)Sc1cc(C(F)(F)F)ccn1.
What is the InChIKey of 3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid?
The InChIKey is XJWXBHJQQZYOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2S/c1-6(4-9(15)16)17-8-5-7(2-3-14-8)10(11,12)13/h2-3,5-6H,4H2,1H3,(H,15,16).
What are the key properties of 3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid?
3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid has a molecular weight of 265.26 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid is sourced from PubChem (CID 66329437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).