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

C16H20O2S — CID 12678729

IUPAC8a-hydroxy-3-phenylsulfanyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
SMILESO=C1CC2(O)CCCCC2CC1Sc1ccccc1
InChIInChI=1S/C16H20O2S/c17-14-11-16(18)9-5-4-6-12(16)10-15(14)19-13-7-2-1-3-8-13/h1-3,7-8,12,15,18H,4-6,9-11H2
InChIKeyKACYMEPRUPFJGF-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.43
Rot. Bonds2

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

8a-hydroxy-3-phenylsulfanyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one (PubChem CID 12678729) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 8a-hydroxy-3-phenylsulfanyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one.

Molecular Properties

Compound Name8a-hydroxy-3-phenylsulfanyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
PubChem CID12678729
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name8a-hydroxy-3-phenylsulfanyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
SMILESO=C1CC2(O)CCCCC2CC1Sc1ccccc1
InChIInChI=1S/C16H20O2S/c17-14-11-16(18)9-5-4-6-12(16)10-15(14)19-13-7-2-1-3-8-13/h1-3,7-8,12,15,18H,4-6,9-11H2
InChIKeyKACYMEPRUPFJGF-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

8-Hydroxy-4a-phenylsulfanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 12555691
S-benzyl (1R,4aR,8aR)-8a-hydroxy-4a-methyl-5-oxo-2,3,4,6,7,8-hexahydro-1H-naphthalene-1-carbothioate
CID 60169829
3-Phenylsulfanyl-1,3,4,4a,5,7,8,8a-octahydronaphthalene-2,6-dione
CID 57088422
(1R,4aS,7S,8aR)-8a-hydroxy-1,4a-dimethyl-7-phenylsulfanyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 164781546
(1R,4aS,8aR)-8a-hydroxy-1,4a-dimethyl-7-phenylsulfanyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 164781577
(1R,4aS,7R,8aR)-8a-hydroxy-1,4a-dimethyl-7-phenylsulfanyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 164781642
(5R,8S)-8a-hydroxy-1-methoxy-5-methyl-3-phenylsulfanyl-8-propan-2-yl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
CID 11132209
(4aR,8aS)-4a-(benzenesulfonyl)-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 44474195
(4R,4aR,8aR)-4-(benzenesulfonyl)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 102058085
(4S,4aS,8aS)-4-(benzenesulfonyl)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 102058086

Frequently Asked Questions

What is the IUPAC name of 8a-hydroxy-3-phenylsulfanyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one?
The IUPAC name of 8a-hydroxy-3-phenylsulfanyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one (CID 12678729) is 8a-hydroxy-3-phenylsulfanyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one.
What is the SMILES notation for 8a-hydroxy-3-phenylsulfanyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one?
The canonical SMILES for 8a-hydroxy-3-phenylsulfanyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one is O=C1CC2(O)CCCCC2CC1Sc1ccccc1.
What is the InChIKey of 8a-hydroxy-3-phenylsulfanyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one?
The InChIKey is KACYMEPRUPFJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c17-14-11-16(18)9-5-4-6-12(16)10-15(14)19-13-7-2-1-3-8-13/h1-3,7-8,12,15,18H,4-6,9-11H2.
What are the key properties of 8a-hydroxy-3-phenylsulfanyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one?
8a-hydroxy-3-phenylsulfanyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-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 8a-hydroxy-3-phenylsulfanyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one is sourced from PubChem (CID 12678729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).