3-[2-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol

C9H9F3N2S — CID 169455747

IUPAC3-[2-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol
SMILESNc1ncc(C(F)(F)F)cc1C=CCS
InChIInChI=1S/C9H9F3N2S/c10-9(11,12)7-4-6(2-1-3-15)8(13)14-5-7/h1-2,4-5,15H,3H2,(H2,13,14)
InChIKeyOXEVOGOLFWOFRM-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.63
Rot. Bonds2

About 3-[2-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol

3-[2-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol (PubChem CID 169455747) has the molecular formula C9H9F3N2S and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-[2-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-[2-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol
PubChem CID169455747
Molecular FormulaC9H9F3N2S
Molecular Weight234.25 g/mol
Exact Mass234.04
IUPAC Name3-[2-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol
SMILESNc1ncc(C(F)(F)F)cc1C=CCS
InChIInChI=1S/C9H9F3N2S/c10-9(11,12)7-4-6(2-1-3-15)8(13)14-5-7/h1-2,4-5,15H,3H2,(H2,13,14)
InChIKeyOXEVOGOLFWOFRM-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-[2-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol?
The IUPAC name of 3-[2-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol (CID 169455747) is 3-[2-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol.
What is the SMILES notation for 3-[2-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol?
The canonical SMILES for 3-[2-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol is Nc1ncc(C(F)(F)F)cc1C=CCS.
What is the InChIKey of 3-[2-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol?
The InChIKey is OXEVOGOLFWOFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2S/c10-9(11,12)7-4-6(2-1-3-15)8(13)14-5-7/h1-2,4-5,15H,3H2,(H2,13,14).
What are the key properties of 3-[2-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol?
3-[2-amino-5-(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-[2-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol is sourced from PubChem (CID 169455747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).