5-hydroxy-4,6-dimethyl-3-phenylsulfanylnonan-2-one

C17H26O2S — CID 86205255

IUPAC5-hydroxy-4,6-dimethyl-3-phenylsulfanylnonan-2-one
SMILESCCCC(C)C(O)C(C)C(Sc1ccccc1)C(C)=O
InChIInChI=1S/C17H26O2S/c1-5-9-12(2)16(19)13(3)17(14(4)18)20-15-10-7-6-8-11-15/h6-8,10-13,16-17,19H,5,9H2,1-4H3
InChIKeyCOFMPNBWGVXVKT-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.17
Rot. Bonds8

About 5-hydroxy-4,6-dimethyl-3-phenylsulfanylnonan-2-one

5-hydroxy-4,6-dimethyl-3-phenylsulfanylnonan-2-one (PubChem CID 86205255) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is 5-hydroxy-4,6-dimethyl-3-phenylsulfanylnonan-2-one.

Molecular Properties

Compound Name5-hydroxy-4,6-dimethyl-3-phenylsulfanylnonan-2-one
PubChem CID86205255
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Name5-hydroxy-4,6-dimethyl-3-phenylsulfanylnonan-2-one
SMILESCCCC(C)C(O)C(C)C(Sc1ccccc1)C(C)=O
InChIInChI=1S/C17H26O2S/c1-5-9-12(2)16(19)13(3)17(14(4)18)20-15-10-7-6-8-11-15/h6-8,10-13,16-17,19H,5,9H2,1-4H3
InChIKeyCOFMPNBWGVXVKT-UHFFFAOYSA-N
XLogP4.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11254095
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6-(4-Fluorophenylthio)-4-hydroxy-5-methyl-2-hexanone
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CID 22759229
8-Acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoic Acid
CID 22759266
5-Hydroxy-3-phenylsulfanylhexan-2-one
CID 10513339
1-(2-Hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one
CID 10730352
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4,6-dimethyl-3-phenylsulfanylnonan-2-one?
The IUPAC name of 5-hydroxy-4,6-dimethyl-3-phenylsulfanylnonan-2-one (CID 86205255) is 5-hydroxy-4,6-dimethyl-3-phenylsulfanylnonan-2-one.
What is the SMILES notation for 5-hydroxy-4,6-dimethyl-3-phenylsulfanylnonan-2-one?
The canonical SMILES for 5-hydroxy-4,6-dimethyl-3-phenylsulfanylnonan-2-one is CCCC(C)C(O)C(C)C(Sc1ccccc1)C(C)=O.
What is the InChIKey of 5-hydroxy-4,6-dimethyl-3-phenylsulfanylnonan-2-one?
The InChIKey is COFMPNBWGVXVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2S/c1-5-9-12(2)16(19)13(3)17(14(4)18)20-15-10-7-6-8-11-15/h6-8,10-13,16-17,19H,5,9H2,1-4H3.
What are the key properties of 5-hydroxy-4,6-dimethyl-3-phenylsulfanylnonan-2-one?
5-hydroxy-4,6-dimethyl-3-phenylsulfanylnonan-2-one has a molecular weight of 294.46 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4,6-dimethyl-3-phenylsulfanylnonan-2-one is sourced from PubChem (CID 86205255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).