pentan-3-one;1H-pyrrole;1,3-thiazole;hydrofluoride

C12H19FN2OS — CID 158175570

IUPACpentan-3-one;1H-pyrrole;1,3-thiazole;hydrofluoride
SMILESCCC(=O)CC.F.c1cc[nH]c1.c1cscn1
InChIInChI=1S/C5H10O.C4H5N.C3H3NS.FH/c1-3-5(6)4-2;1-2-4-5-3-1;1-2-5-3-4-1;/h3-4H2,1-2H3;1-5H;1-3H;1H
InChIKeyFKRIRZPOQALBND-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.69
Rot. Bonds2

About pentan-3-one;1H-pyrrole;1,3-thiazole;hydrofluoride

pentan-3-one;1H-pyrrole;1,3-thiazole;hydrofluoride (PubChem CID 158175570) has the molecular formula C12H19FN2OS and a molecular weight of 258.36 g/mol. Its IUPAC name is pentan-3-one;1H-pyrrole;1,3-thiazole;hydrofluoride.

Molecular Properties

Compound Namepentan-3-one;1H-pyrrole;1,3-thiazole;hydrofluoride
PubChem CID158175570
Molecular FormulaC12H19FN2OS
Molecular Weight258.36 g/mol
Exact Mass258.12
IUPAC Namepentan-3-one;1H-pyrrole;1,3-thiazole;hydrofluoride
SMILESCCC(=O)CC.F.c1cc[nH]c1.c1cscn1
InChIInChI=1S/C5H10O.C4H5N.C3H3NS.FH/c1-3-5(6)4-2;1-2-4-5-3-1;1-2-5-3-4-1;/h3-4H2,1-2H3;1-5H;1-3H;1H
InChIKeyFKRIRZPOQALBND-UHFFFAOYSA-N
XLogP3.69
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pentan-3-one;1H-pyrrole;1,3-thiazole;hydrofluoride?
The IUPAC name of pentan-3-one;1H-pyrrole;1,3-thiazole;hydrofluoride (CID 158175570) is pentan-3-one;1H-pyrrole;1,3-thiazole;hydrofluoride.
What is the SMILES notation for pentan-3-one;1H-pyrrole;1,3-thiazole;hydrofluoride?
The canonical SMILES for pentan-3-one;1H-pyrrole;1,3-thiazole;hydrofluoride is CCC(=O)CC.F.c1cc[nH]c1.c1cscn1.
What is the InChIKey of pentan-3-one;1H-pyrrole;1,3-thiazole;hydrofluoride?
The InChIKey is FKRIRZPOQALBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C4H5N.C3H3NS.FH/c1-3-5(6)4-2;1-2-4-5-3-1;1-2-5-3-4-1;/h3-4H2,1-2H3;1-5H;1-3H;1H.
What are the key properties of pentan-3-one;1H-pyrrole;1,3-thiazole;hydrofluoride?
pentan-3-one;1H-pyrrole;1,3-thiazole;hydrofluoride has a molecular weight of 258.36 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-one;1H-pyrrole;1,3-thiazole;hydrofluoride is sourced from PubChem (CID 158175570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).