S-[2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]ethyl] ethanethioate

C13H13FN2O2S — CID 147081201

IUPACS-[2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]ethyl] ethanethioate
SMILESCC(=O)SCCn1[nH]c(-c2ccccc2F)cc1=O
InChIInChI=1S/C13H13FN2O2S/c1-9(17)19-7-6-16-13(18)8-12(15-16)10-4-2-3-5-11(10)14/h2-5,8,15H,6-7H2,1H3
InChIKeyWEOPWXXJXOPUFB-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.26
Rot. Bonds4

About S-[2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]ethyl] ethanethioate

S-[2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]ethyl] ethanethioate (PubChem CID 147081201) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is S-[2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]ethyl] ethanethioate
PubChem CID147081201
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC NameS-[2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]ethyl] ethanethioate
SMILESCC(=O)SCCn1[nH]c(-c2ccccc2F)cc1=O
InChIInChI=1S/C13H13FN2O2S/c1-9(17)19-7-6-16-13(18)8-12(15-16)10-4-2-3-5-11(10)14/h2-5,8,15H,6-7H2,1H3
InChIKeyWEOPWXXJXOPUFB-UHFFFAOYSA-N
XLogP2.26
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]ethyl] ethanethioate?
The IUPAC name of S-[2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]ethyl] ethanethioate (CID 147081201) is S-[2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]ethyl] ethanethioate?
The canonical SMILES for S-[2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]ethyl] ethanethioate is CC(=O)SCCn1[nH]c(-c2ccccc2F)cc1=O.
What is the InChIKey of S-[2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]ethyl] ethanethioate?
The InChIKey is WEOPWXXJXOPUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-9(17)19-7-6-16-13(18)8-12(15-16)10-4-2-3-5-11(10)14/h2-5,8,15H,6-7H2,1H3.
What are the key properties of S-[2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]ethyl] ethanethioate?
S-[2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]ethyl] ethanethioate has a molecular weight of 280.32 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]ethyl] ethanethioate is sourced from PubChem (CID 147081201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).