5-phenacylsulfanylnonan-3-one

C17H24O2S — CID 86095161

IUPAC5-phenacylsulfanylnonan-3-one
SMILESCCCCC(CC(=O)CC)SCC(=O)c1ccccc1
InChIInChI=1S/C17H24O2S/c1-3-5-11-16(12-15(18)4-2)20-13-17(19)14-9-7-6-8-10-14/h6-10,16H,3-5,11-13H2,1-2H3
InChIKeyRUKWXRUOEPLIEX-UHFFFAOYSA-N
MW292.44 g/mol
LogP4.53
Rot. Bonds10

About 5-phenacylsulfanylnonan-3-one

5-phenacylsulfanylnonan-3-one (PubChem CID 86095161) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 5-phenacylsulfanylnonan-3-one.

Molecular Properties

Compound Name5-phenacylsulfanylnonan-3-one
PubChem CID86095161
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name5-phenacylsulfanylnonan-3-one
SMILESCCCCC(CC(=O)CC)SCC(=O)c1ccccc1
InChIInChI=1S/C17H24O2S/c1-3-5-11-16(12-15(18)4-2)20-13-17(19)14-9-7-6-8-10-14/h6-10,16H,3-5,11-13H2,1-2H3
InChIKeyRUKWXRUOEPLIEX-UHFFFAOYSA-N
XLogP4.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-phenacylsulfanylnonan-3-one?
The IUPAC name of 5-phenacylsulfanylnonan-3-one (CID 86095161) is 5-phenacylsulfanylnonan-3-one.
What is the SMILES notation for 5-phenacylsulfanylnonan-3-one?
The canonical SMILES for 5-phenacylsulfanylnonan-3-one is CCCCC(CC(=O)CC)SCC(=O)c1ccccc1.
What is the InChIKey of 5-phenacylsulfanylnonan-3-one?
The InChIKey is RUKWXRUOEPLIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-3-5-11-16(12-15(18)4-2)20-13-17(19)14-9-7-6-8-10-14/h6-10,16H,3-5,11-13H2,1-2H3.
What are the key properties of 5-phenacylsulfanylnonan-3-one?
5-phenacylsulfanylnonan-3-one has a molecular weight of 292.44 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenacylsulfanylnonan-3-one is sourced from PubChem (CID 86095161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).