[5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol

C12H10F4N2O2S2 — CID 20623902

IUPAC[5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol
SMILESCn1nc(C(F)(F)F)c(CS)c1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H10F4N2O2S2/c1-18-11(9(6-21)10(17-18)12(14,15)16)22(19,20)8-4-2-7(13)3-5-8/h2-5,21H,6H2,1H3
InChIKeyZFZYFOUDMHXFOT-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.84
Rot. Bonds3

About [5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol

[5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol (PubChem CID 20623902) has the molecular formula C12H10F4N2O2S2 and a molecular weight of 354.35 g/mol. Its IUPAC name is [5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol.

Molecular Properties

Compound Name[5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol
PubChem CID20623902
Molecular FormulaC12H10F4N2O2S2
Molecular Weight354.35 g/mol
Exact Mass354.01
IUPAC Name[5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol
SMILESCn1nc(C(F)(F)F)c(CS)c1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H10F4N2O2S2/c1-18-11(9(6-21)10(17-18)12(14,15)16)22(19,20)8-4-2-7(13)3-5-8/h2-5,21H,6H2,1H3
InChIKeyZFZYFOUDMHXFOT-UHFFFAOYSA-N
XLogP2.84
TPSA51.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol?
The IUPAC name of [5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol (CID 20623902) is [5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol.
What is the SMILES notation for [5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol?
The canonical SMILES for [5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol is Cn1nc(C(F)(F)F)c(CS)c1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol?
The InChIKey is ZFZYFOUDMHXFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N2O2S2/c1-18-11(9(6-21)10(17-18)12(14,15)16)22(19,20)8-4-2-7(13)3-5-8/h2-5,21H,6H2,1H3.
What are the key properties of [5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol?
[5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol has a molecular weight of 354.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol is sourced from PubChem (CID 20623902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).