3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-ene-1-thiol

C8H7F3N2S — CID 169455492

IUPAC3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-ene-1-thiol
SMILESFC(F)(F)c1ncc(C=CCS)cn1
InChIInChI=1S/C8H7F3N2S/c9-8(10,11)7-12-4-6(5-13-7)2-1-3-14/h1-2,4-5,14H,3H2
InChIKeyKDIZRUVLGDJMSJ-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.44
Rot. Bonds2

About 3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-ene-1-thiol

3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-ene-1-thiol (PubChem CID 169455492) has the molecular formula C8H7F3N2S and a molecular weight of 220.22 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-ene-1-thiol
PubChem CID169455492
Molecular FormulaC8H7F3N2S
Molecular Weight220.22 g/mol
Exact Mass220.03
IUPAC Name3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-ene-1-thiol
SMILESFC(F)(F)c1ncc(C=CCS)cn1
InChIInChI=1S/C8H7F3N2S/c9-8(10,11)7-12-4-6(5-13-7)2-1-3-14/h1-2,4-5,14H,3H2
InChIKeyKDIZRUVLGDJMSJ-UHFFFAOYSA-N
XLogP2.44
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.44
H-Bond Donors ≤ 51
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-(trifluoromethyl)pyrimidin-5-yl]prop-2-ene-1-thiol?
The IUPAC name of 3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-ene-1-thiol (CID 169455492) is 3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-ene-1-thiol.
What is the SMILES notation for 3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-ene-1-thiol?
The canonical SMILES for 3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-ene-1-thiol is FC(F)(F)c1ncc(C=CCS)cn1.
What is the InChIKey of 3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-ene-1-thiol?
The InChIKey is KDIZRUVLGDJMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2S/c9-8(10,11)7-12-4-6(5-13-7)2-1-3-14/h1-2,4-5,14H,3H2.
What are the key properties of 3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-ene-1-thiol?
3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-ene-1-thiol has a molecular weight of 220.22 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-ene-1-thiol is sourced from PubChem (CID 169455492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).