(3R,4aS,8aS)-4a-methyl-3-phenylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

C17H22OS — CID 134905809

IUPAC(3R,4aS,8aS)-4a-methyl-3-phenylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESC[C@@]12CCCC[C@H]1CC(=O)[C@H](Sc1ccccc1)C2
InChIInChI=1S/C17H22OS/c1-17-10-6-5-7-13(17)11-15(18)16(12-17)19-14-8-3-2-4-9-14/h2-4,8-9,13,16H,5-7,10-12H2,1H3/t13-,16+,17-/m0/s1
InChIKeyZXCLHJLQGSDUNF-XKQJLSEDSA-N
MW274.43 g/mol
LogP4.71
Rot. Bonds2

About (3R,4aS,8aS)-4a-methyl-3-phenylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

(3R,4aS,8aS)-4a-methyl-3-phenylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (PubChem CID 134905809) has the molecular formula C17H22OS and a molecular weight of 274.43 g/mol. Its IUPAC name is (3R,4aS,8aS)-4a-methyl-3-phenylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.

Molecular Properties

Compound Name(3R,4aS,8aS)-4a-methyl-3-phenylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
PubChem CID134905809
Molecular FormulaC17H22OS
Molecular Weight274.43 g/mol
Exact Mass274.14
IUPAC Name(3R,4aS,8aS)-4a-methyl-3-phenylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESC[C@@]12CCCC[C@H]1CC(=O)[C@H](Sc1ccccc1)C2
InChIInChI=1S/C17H22OS/c1-17-10-6-5-7-13(17)11-15(18)16(12-17)19-14-8-3-2-4-9-14/h2-4,8-9,13,16H,5-7,10-12H2,1H3/t13-,16+,17-/m0/s1
InChIKeyZXCLHJLQGSDUNF-XKQJLSEDSA-N
XLogP4.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,8aS)-4a-methyl-3-phenylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The IUPAC name of (3R,4aS,8aS)-4a-methyl-3-phenylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (CID 134905809) is (3R,4aS,8aS)-4a-methyl-3-phenylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.
What is the SMILES notation for (3R,4aS,8aS)-4a-methyl-3-phenylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The canonical SMILES for (3R,4aS,8aS)-4a-methyl-3-phenylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is C[C@@]12CCCC[C@H]1CC(=O)[C@H](Sc1ccccc1)C2.
What is the InChIKey of (3R,4aS,8aS)-4a-methyl-3-phenylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The InChIKey is ZXCLHJLQGSDUNF-XKQJLSEDSA-N. The full InChI is InChI=1S/C17H22OS/c1-17-10-6-5-7-13(17)11-15(18)16(12-17)19-14-8-3-2-4-9-14/h2-4,8-9,13,16H,5-7,10-12H2,1H3/t13-,16+,17-/m0/s1.
What are the key properties of (3R,4aS,8aS)-4a-methyl-3-phenylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
(3R,4aS,8aS)-4a-methyl-3-phenylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one has a molecular weight of 274.43 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,8aS)-4a-methyl-3-phenylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is sourced from PubChem (CID 134905809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).