2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

C8H6F3NO2S — CID 706722

IUPAC2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESO=C(O)CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C8H6F3NO2S/c9-8(10,11)5-1-2-6(12-3-5)15-4-7(13)14/h1-3H,4H2,(H,13,14)
InChIKeyHLRZBKKLNAKHDT-UHFFFAOYSA-N
MW237.20 g/mol
LogP2.28
Rot. Bonds3

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

2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 706722) has the molecular formula C8H6F3NO2S and a molecular weight of 237.20 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
PubChem CID706722
Molecular FormulaC8H6F3NO2S
Molecular Weight237.20 g/mol
Exact Mass237.01
IUPAC Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESO=C(O)CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C8H6F3NO2S/c9-8(10,11)5-1-2-6(12-3-5)15-4-7(13)14/h1-3H,4H2,(H,13,14)
InChIKeyHLRZBKKLNAKHDT-UHFFFAOYSA-N
XLogP2.28
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (CID 706722) is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is O=C(O)CSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is HLRZBKKLNAKHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2S/c9-8(10,11)5-1-2-6(12-3-5)15-4-7(13)14/h1-3H,4H2,(H,13,14).
What are the key properties of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 237.20 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 706722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).