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

C9H7ClF3NO2S — CID 24710067

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESCC(Sc1ncc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C9H7ClF3NO2S/c1-4(8(15)16)17-7-6(10)2-5(3-14-7)9(11,12)13/h2-4H,1H3,(H,15,16)
InChIKeyVYNVKOASFFETBR-UHFFFAOYSA-N
MW285.67 g/mol
LogP3.32
Rot. Bonds3

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

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid (PubChem CID 24710067) has the molecular formula C9H7ClF3NO2S and a molecular weight of 285.67 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
PubChem CID24710067
Molecular FormulaC9H7ClF3NO2S
Molecular Weight285.67 g/mol
Exact Mass284.98
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESCC(Sc1ncc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C9H7ClF3NO2S/c1-4(8(15)16)17-7-6(10)2-5(3-14-7)9(11,12)13/h2-4H,1H3,(H,15,16)
InChIKeyVYNVKOASFFETBR-UHFFFAOYSA-N
XLogP3.32
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.67
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid (CID 24710067) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid is CC(Sc1ncc(C(F)(F)F)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is VYNVKOASFFETBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO2S/c1-4(8(15)16)17-7-6(10)2-5(3-14-7)9(11,12)13/h2-4H,1H3,(H,15,16).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 285.67 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 24710067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).