3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol

C13H13F3N2S2 — CID 46174962

IUPAC3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol
SMILESFC(F)(F)c1cc(SCCCS)n(-c2ccccc2)n1
InChIInChI=1S/C13H13F3N2S2/c14-13(15,16)11-9-12(20-8-4-7-19)18(17-11)10-5-2-1-3-6-10/h1-3,5-6,9,19H,4,7-8H2
InChIKeyOCDQIJLYCOWXBT-UHFFFAOYSA-N
MW318.39 g/mol
LogP4.30
Rot. Bonds5

About 3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol

3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol (PubChem CID 46174962) has the molecular formula C13H13F3N2S2 and a molecular weight of 318.39 g/mol. Its IUPAC name is 3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol.

Molecular Properties

Compound Name3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol
PubChem CID46174962
Molecular FormulaC13H13F3N2S2
Molecular Weight318.39 g/mol
Exact Mass318.05
IUPAC Name3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol
SMILESFC(F)(F)c1cc(SCCCS)n(-c2ccccc2)n1
InChIInChI=1S/C13H13F3N2S2/c14-13(15,16)11-9-12(20-8-4-7-19)18(17-11)10-5-2-1-3-6-10/h1-3,5-6,9,19H,4,7-8H2
InChIKeyOCDQIJLYCOWXBT-UHFFFAOYSA-N
XLogP4.30
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol?
The IUPAC name of 3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol (CID 46174962) is 3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol.
What is the SMILES notation for 3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol?
The canonical SMILES for 3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol is FC(F)(F)c1cc(SCCCS)n(-c2ccccc2)n1.
What is the InChIKey of 3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol?
The InChIKey is OCDQIJLYCOWXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S2/c14-13(15,16)11-9-12(20-8-4-7-19)18(17-11)10-5-2-1-3-6-10/h1-3,5-6,9,19H,4,7-8H2.
What are the key properties of 3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol?
3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol has a molecular weight of 318.39 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol is sourced from PubChem (CID 46174962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).