1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethanethiol

C7H9F3N2S — CID 134259767

IUPAC1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethanethiol
SMILESCC(S)c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C7H9F3N2S/c1-4(13)5-3-6(7(8,9)10)12(2)11-5/h3-4,13H,1-2H3
InChIKeyXDLCNXXPGIGFDM-UHFFFAOYSA-N
MW210.22 g/mol
LogP2.43
Rot. Bonds1

About 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethanethiol

1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethanethiol (PubChem CID 134259767) has the molecular formula C7H9F3N2S and a molecular weight of 210.22 g/mol. Its IUPAC name is 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethanethiol.

Molecular Properties

Compound Name1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethanethiol
PubChem CID134259767
Molecular FormulaC7H9F3N2S
Molecular Weight210.22 g/mol
Exact Mass210.04
IUPAC Name1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethanethiol
SMILESCC(S)c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C7H9F3N2S/c1-4(13)5-3-6(7(8,9)10)12(2)11-5/h3-4,13H,1-2H3
InChIKeyXDLCNXXPGIGFDM-UHFFFAOYSA-N
XLogP2.43
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 52.43
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 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethanethiol?
The IUPAC name of 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethanethiol (CID 134259767) is 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethanethiol.
What is the SMILES notation for 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethanethiol?
The canonical SMILES for 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethanethiol is CC(S)c1cc(C(F)(F)F)n(C)n1.
What is the InChIKey of 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethanethiol?
The InChIKey is XDLCNXXPGIGFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2S/c1-4(13)5-3-6(7(8,9)10)12(2)11-5/h3-4,13H,1-2H3.
What are the key properties of 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethanethiol?
1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethanethiol has a molecular weight of 210.22 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethanethiol is sourced from PubChem (CID 134259767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).