3-[6-amino-2-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol

C9H9F3N2S — CID 169455748

IUPAC3-[6-amino-2-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol
SMILESNc1ccc(C=CCS)c(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2S/c10-9(11,12)8-6(2-1-5-15)3-4-7(13)14-8/h1-4,15H,5H2,(H2,13,14)
InChIKeyRNYGDRQUCOQPBC-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.63
Rot. Bonds2

About 3-[6-amino-2-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol

3-[6-amino-2-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol (PubChem CID 169455748) has the molecular formula C9H9F3N2S and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-[6-amino-2-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-[6-amino-2-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol
PubChem CID169455748
Molecular FormulaC9H9F3N2S
Molecular Weight234.25 g/mol
Exact Mass234.04
IUPAC Name3-[6-amino-2-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol
SMILESNc1ccc(C=CCS)c(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2S/c10-9(11,12)8-6(2-1-5-15)3-4-7(13)14-8/h1-4,15H,5H2,(H2,13,14)
InChIKeyRNYGDRQUCOQPBC-UHFFFAOYSA-N
XLogP2.63
TPSA38.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-2-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol?
The IUPAC name of 3-[6-amino-2-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol (CID 169455748) is 3-[6-amino-2-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol.
What is the SMILES notation for 3-[6-amino-2-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol?
The canonical SMILES for 3-[6-amino-2-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol is Nc1ccc(C=CCS)c(C(F)(F)F)n1.
What is the InChIKey of 3-[6-amino-2-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol?
The InChIKey is RNYGDRQUCOQPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2S/c10-9(11,12)8-6(2-1-5-15)3-4-7(13)14-8/h1-4,15H,5H2,(H2,13,14).
What are the key properties of 3-[6-amino-2-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol?
3-[6-amino-2-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol has a molecular weight of 234.25 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-2-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol is sourced from PubChem (CID 169455748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).