S-[1-(1,1-difluoroethyl)-4-fluoropyrazol-3-yl]thiohydroxylamine

C5H6F3N3S — CID 146617610

IUPACS-[1-(1,1-difluoroethyl)-4-fluoropyrazol-3-yl]thiohydroxylamine
SMILESCC(F)(F)n1cc(F)c(SN)n1
InChIInChI=1S/C5H6F3N3S/c1-5(7,8)11-2-3(6)4(10-11)12-9/h2H,9H2,1H3
InChIKeyXHEUSDRUMMOLBA-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.56
Rot. Bonds2

About S-[1-(1,1-difluoroethyl)-4-fluoropyrazol-3-yl]thiohydroxylamine

S-[1-(1,1-difluoroethyl)-4-fluoropyrazol-3-yl]thiohydroxylamine (PubChem CID 146617610) has the molecular formula C5H6F3N3S and a molecular weight of 197.19 g/mol. Its IUPAC name is S-[1-(1,1-difluoroethyl)-4-fluoropyrazol-3-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[1-(1,1-difluoroethyl)-4-fluoropyrazol-3-yl]thiohydroxylamine
PubChem CID146617610
Molecular FormulaC5H6F3N3S
Molecular Weight197.19 g/mol
Exact Mass197.02
IUPAC NameS-[1-(1,1-difluoroethyl)-4-fluoropyrazol-3-yl]thiohydroxylamine
SMILESCC(F)(F)n1cc(F)c(SN)n1
InChIInChI=1S/C5H6F3N3S/c1-5(7,8)11-2-3(6)4(10-11)12-9/h2H,9H2,1H3
InChIKeyXHEUSDRUMMOLBA-UHFFFAOYSA-N
XLogP1.56
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[1-(1,1-difluoroethyl)-4-fluoropyrazol-3-yl]thiohydroxylamine?
The IUPAC name of S-[1-(1,1-difluoroethyl)-4-fluoropyrazol-3-yl]thiohydroxylamine (CID 146617610) is S-[1-(1,1-difluoroethyl)-4-fluoropyrazol-3-yl]thiohydroxylamine.
What is the SMILES notation for S-[1-(1,1-difluoroethyl)-4-fluoropyrazol-3-yl]thiohydroxylamine?
The canonical SMILES for S-[1-(1,1-difluoroethyl)-4-fluoropyrazol-3-yl]thiohydroxylamine is CC(F)(F)n1cc(F)c(SN)n1.
What is the InChIKey of S-[1-(1,1-difluoroethyl)-4-fluoropyrazol-3-yl]thiohydroxylamine?
The InChIKey is XHEUSDRUMMOLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3S/c1-5(7,8)11-2-3(6)4(10-11)12-9/h2H,9H2,1H3.
What are the key properties of S-[1-(1,1-difluoroethyl)-4-fluoropyrazol-3-yl]thiohydroxylamine?
S-[1-(1,1-difluoroethyl)-4-fluoropyrazol-3-yl]thiohydroxylamine has a molecular weight of 197.19 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(1,1-difluoroethyl)-4-fluoropyrazol-3-yl]thiohydroxylamine is sourced from PubChem (CID 146617610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).