8-hydroxy-4a-phenylsulfanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

C16H20O2S — CID 12555691

IUPAC8-hydroxy-4a-phenylsulfanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESO=C1CCCC2(Sc3ccccc3)CCCC(O)C12
InChIInChI=1S/C16H20O2S/c17-13-8-4-10-16(11-5-9-14(18)15(13)16)19-12-6-2-1-3-7-12/h1-3,6-7,13,15,17H,4-5,8-11H2
InChIKeyBGPWJDOXIAACCC-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.43
Rot. Bonds2

About 8-hydroxy-4a-phenylsulfanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

8-hydroxy-4a-phenylsulfanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (PubChem CID 12555691) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 8-hydroxy-4a-phenylsulfanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.

Molecular Properties

Compound Name8-hydroxy-4a-phenylsulfanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID12555691
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name8-hydroxy-4a-phenylsulfanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESO=C1CCCC2(Sc3ccccc3)CCCC(O)C12
InChIInChI=1S/C16H20O2S/c17-13-8-4-10-16(11-5-9-14(18)15(13)16)19-12-6-2-1-3-7-12/h1-3,6-7,13,15,17H,4-5,8-11H2
InChIKeyBGPWJDOXIAACCC-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8a-Hydroxy-3-phenylsulfanyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
CID 12678729
2-[Hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one
CID 12693045
S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanethioate
CID 23649649
S-phenyl 3-cyclohexyl-3-hydroxypropanethioate
CID 102177291
S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 102351021
S-phenyl (2S,3S,4R)-3-hydroxy-2,4,7-trimethyl-4-phenylsulfanyloctanethioate
CID 11795413
1-[(1R,3R)-3-hydroxycyclohexyl]-2-phenylsulfanylethanone
CID 14489896
10-Hydroxy-9-phenylsulfanyltetracyclo[5.3.3.04,9.04,12]tridecan-8-one
CID 153518109
(1R,4R,7S,10S)-10-hydroxy-9-phenylsulfanyltetracyclo[5.3.3.04,9.04,12]tridecan-8-one
CID 163695405
2-(1-Hydroxyethyl)-3-phenylsulfanylcyclohexan-1-one
CID 10444816
3-Hydroxy-2-methyl-2-phenylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 11687722
2-(1-Hydroxyoctyl)-3-phenylsulfanylcyclohexan-1-one
CID 11724462

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-4a-phenylsulfanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The IUPAC name of 8-hydroxy-4a-phenylsulfanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (CID 12555691) is 8-hydroxy-4a-phenylsulfanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.
What is the SMILES notation for 8-hydroxy-4a-phenylsulfanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The canonical SMILES for 8-hydroxy-4a-phenylsulfanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is O=C1CCCC2(Sc3ccccc3)CCCC(O)C12.
What is the InChIKey of 8-hydroxy-4a-phenylsulfanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The InChIKey is BGPWJDOXIAACCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c17-13-8-4-10-16(11-5-9-14(18)15(13)16)19-12-6-2-1-3-7-12/h1-3,6-7,13,15,17H,4-5,8-11H2.
What are the key properties of 8-hydroxy-4a-phenylsulfanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
8-hydroxy-4a-phenylsulfanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one has a molecular weight of 276.40 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-4a-phenylsulfanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is sourced from PubChem (CID 12555691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).