[5-ethenyl-3-methyl-4-[(1Z)-2-methylbuta-1,3-dienyl]pyrazol-1-yl] thiohypofluorite

C11H13FN2S — CID 166718799

IUPAC[5-ethenyl-3-methyl-4-[(1Z)-2-methylbuta-1,3-dienyl]pyrazol-1-yl] thiohypofluorite
SMILESC=C/C(C)=C\c1c(C)nn(SF)c1C=C
InChIInChI=1S/C11H13FN2S/c1-5-8(3)7-10-9(4)13-14(15-12)11(10)6-2/h5-7H,1-2H2,3-4H3/b8-7-
InChIKeyANBKJPFEDDWSKW-FPLPWBNLSA-N
MW224.30 g/mol
LogP3.80
Rot. Bonds4

About [5-ethenyl-3-methyl-4-[(1Z)-2-methylbuta-1,3-dienyl]pyrazol-1-yl] thiohypofluorite

[5-ethenyl-3-methyl-4-[(1Z)-2-methylbuta-1,3-dienyl]pyrazol-1-yl] thiohypofluorite (PubChem CID 166718799) has the molecular formula C11H13FN2S and a molecular weight of 224.30 g/mol. Its IUPAC name is [5-ethenyl-3-methyl-4-[(1Z)-2-methylbuta-1,3-dienyl]pyrazol-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[5-ethenyl-3-methyl-4-[(1Z)-2-methylbuta-1,3-dienyl]pyrazol-1-yl] thiohypofluorite
PubChem CID166718799
Molecular FormulaC11H13FN2S
Molecular Weight224.30 g/mol
Exact Mass224.08
IUPAC Name[5-ethenyl-3-methyl-4-[(1Z)-2-methylbuta-1,3-dienyl]pyrazol-1-yl] thiohypofluorite
SMILESC=C/C(C)=C\c1c(C)nn(SF)c1C=C
InChIInChI=1S/C11H13FN2S/c1-5-8(3)7-10-9(4)13-14(15-12)11(10)6-2/h5-7H,1-2H2,3-4H3/b8-7-
InChIKeyANBKJPFEDDWSKW-FPLPWBNLSA-N
XLogP3.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-ethenyl-3-methyl-4-[(1Z)-2-methylbuta-1,3-dienyl]pyrazol-1-yl] thiohypofluorite?
The IUPAC name of [5-ethenyl-3-methyl-4-[(1Z)-2-methylbuta-1,3-dienyl]pyrazol-1-yl] thiohypofluorite (CID 166718799) is [5-ethenyl-3-methyl-4-[(1Z)-2-methylbuta-1,3-dienyl]pyrazol-1-yl] thiohypofluorite.
What is the SMILES notation for [5-ethenyl-3-methyl-4-[(1Z)-2-methylbuta-1,3-dienyl]pyrazol-1-yl] thiohypofluorite?
The canonical SMILES for [5-ethenyl-3-methyl-4-[(1Z)-2-methylbuta-1,3-dienyl]pyrazol-1-yl] thiohypofluorite is C=C/C(C)=C\c1c(C)nn(SF)c1C=C.
What is the InChIKey of [5-ethenyl-3-methyl-4-[(1Z)-2-methylbuta-1,3-dienyl]pyrazol-1-yl] thiohypofluorite?
The InChIKey is ANBKJPFEDDWSKW-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H13FN2S/c1-5-8(3)7-10-9(4)13-14(15-12)11(10)6-2/h5-7H,1-2H2,3-4H3/b8-7-.
What are the key properties of [5-ethenyl-3-methyl-4-[(1Z)-2-methylbuta-1,3-dienyl]pyrazol-1-yl] thiohypofluorite?
[5-ethenyl-3-methyl-4-[(1Z)-2-methylbuta-1,3-dienyl]pyrazol-1-yl] thiohypofluorite has a molecular weight of 224.30 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethenyl-3-methyl-4-[(1Z)-2-methylbuta-1,3-dienyl]pyrazol-1-yl] thiohypofluorite is sourced from PubChem (CID 166718799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).