3-phenylsulfanyl-1,3,4,4a,5,7,8,8a-octahydronaphthalene-2,6-dione

C16H18O2S — CID 57088422

IUPAC3-phenylsulfanyl-1,3,4,4a,5,7,8,8a-octahydronaphthalene-2,6-dione
SMILESO=C1CCC2CC(=O)C(Sc3ccccc3)CC2C1
InChIInChI=1S/C16H18O2S/c17-13-7-6-11-9-15(18)16(10-12(11)8-13)19-14-4-2-1-3-5-14/h1-5,11-12,16H,6-10H2
InChIKeyMEDFBYQWAADAQZ-UHFFFAOYSA-N
MW274.38 g/mol
LogP3.50
Rot. Bonds2

About 3-phenylsulfanyl-1,3,4,4a,5,7,8,8a-octahydronaphthalene-2,6-dione

3-phenylsulfanyl-1,3,4,4a,5,7,8,8a-octahydronaphthalene-2,6-dione (PubChem CID 57088422) has the molecular formula C16H18O2S and a molecular weight of 274.38 g/mol. Its IUPAC name is 3-phenylsulfanyl-1,3,4,4a,5,7,8,8a-octahydronaphthalene-2,6-dione.

Molecular Properties

Compound Name3-phenylsulfanyl-1,3,4,4a,5,7,8,8a-octahydronaphthalene-2,6-dione
PubChem CID57088422
Molecular FormulaC16H18O2S
Molecular Weight274.38 g/mol
Exact Mass274.10
IUPAC Name3-phenylsulfanyl-1,3,4,4a,5,7,8,8a-octahydronaphthalene-2,6-dione
SMILESO=C1CCC2CC(=O)C(Sc3ccccc3)CC2C1
InChIInChI=1S/C16H18O2S/c17-13-7-6-11-9-15(18)16(10-12(11)8-13)19-14-4-2-1-3-5-14/h1-5,11-12,16H,6-10H2
InChIKeyMEDFBYQWAADAQZ-UHFFFAOYSA-N
XLogP3.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Phenylsulfanylbicyclo[3.3.1]nonan-3-one
CID 12453115
4-(4-Methylphenyl)sulfanyl-4-phenylbutan-2-one
CID 3127839
4-(t-Butyl)-2-phenylthiocyclohexanone
CID 13202672
4,6,6-trimethyl-4-[(E)-4-phenylsulfanylbut-1-enyl]norpinan-2-one
CID 5469503
3-[Bis(phenylsulfanyl)methyl]cyclohexan-1-one
CID 10806197
2-Methyl-6-phenylsulfanylcyclohexan-1-one
CID 12236131
2-(3-Phenylsulfanylpropyl)cyclohexan-1-one
CID 12628199
3-[1,1-Bis(phenylsulfanyl)ethyl]cyclohexan-1-one
CID 13153796
4-Ethyl-2-(phenylsulfanyl)cyclohexan-1-one
CID 13162945
6-(phenylsulfanyl)-3,4,4a,8a-tetrahydro-1,8(2H,5H)-naphthalenedione
CID 13699489
3-[1-(Phenylsulfanyl)butyl]cyclohexanone
CID 14906258
(s)-2-Methyl-(s)-5-isopropenyl-(s)-3-phenylthiocyclohexanone
CID 101187363

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-1,3,4,4a,5,7,8,8a-octahydronaphthalene-2,6-dione?
The IUPAC name of 3-phenylsulfanyl-1,3,4,4a,5,7,8,8a-octahydronaphthalene-2,6-dione (CID 57088422) is 3-phenylsulfanyl-1,3,4,4a,5,7,8,8a-octahydronaphthalene-2,6-dione.
What is the SMILES notation for 3-phenylsulfanyl-1,3,4,4a,5,7,8,8a-octahydronaphthalene-2,6-dione?
The canonical SMILES for 3-phenylsulfanyl-1,3,4,4a,5,7,8,8a-octahydronaphthalene-2,6-dione is O=C1CCC2CC(=O)C(Sc3ccccc3)CC2C1.
What is the InChIKey of 3-phenylsulfanyl-1,3,4,4a,5,7,8,8a-octahydronaphthalene-2,6-dione?
The InChIKey is MEDFBYQWAADAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S/c17-13-7-6-11-9-15(18)16(10-12(11)8-13)19-14-4-2-1-3-5-14/h1-5,11-12,16H,6-10H2.
What are the key properties of 3-phenylsulfanyl-1,3,4,4a,5,7,8,8a-octahydronaphthalene-2,6-dione?
3-phenylsulfanyl-1,3,4,4a,5,7,8,8a-octahydronaphthalene-2,6-dione has a molecular weight of 274.38 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-1,3,4,4a,5,7,8,8a-octahydronaphthalene-2,6-dione is sourced from PubChem (CID 57088422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).