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

C12H20OS — CID 134976055

IUPAC(3R,4aS,8aS)-4a-methyl-3-methylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESCS[C@@H]1C[C@]2(C)CCCC[C@H]2CC1=O
InChIInChI=1S/C12H20OS/c1-12-6-4-3-5-9(12)7-10(13)11(8-12)14-2/h9,11H,3-8H2,1-2H3/t9-,11+,12-/m0/s1
InChIKeyPGUJMXVYUCIWJR-WCQGTBRESA-N
MW212.36 g/mol
LogP3.28
Rot. Bonds1

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

(3R,4aS,8aS)-4a-methyl-3-methylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (PubChem CID 134976055) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is (3R,4aS,8aS)-4a-methyl-3-methylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.

Molecular Properties

Compound Name(3R,4aS,8aS)-4a-methyl-3-methylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
PubChem CID134976055
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name(3R,4aS,8aS)-4a-methyl-3-methylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESCS[C@@H]1C[C@]2(C)CCCC[C@H]2CC1=O
InChIInChI=1S/C12H20OS/c1-12-6-4-3-5-9(12)7-10(13)11(8-12)14-2/h9,11H,3-8H2,1-2H3/t9-,11+,12-/m0/s1
InChIKeyPGUJMXVYUCIWJR-WCQGTBRESA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,4aS,8aS)-4a-methyl-3-methylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,8aS)-4a-methyl-3-methylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The IUPAC name of (3R,4aS,8aS)-4a-methyl-3-methylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (CID 134976055) is (3R,4aS,8aS)-4a-methyl-3-methylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.
What is the SMILES notation for (3R,4aS,8aS)-4a-methyl-3-methylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The canonical SMILES for (3R,4aS,8aS)-4a-methyl-3-methylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is CS[C@@H]1C[C@]2(C)CCCC[C@H]2CC1=O.
What is the InChIKey of (3R,4aS,8aS)-4a-methyl-3-methylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The InChIKey is PGUJMXVYUCIWJR-WCQGTBRESA-N. The full InChI is InChI=1S/C12H20OS/c1-12-6-4-3-5-9(12)7-10(13)11(8-12)14-2/h9,11H,3-8H2,1-2H3/t9-,11+,12-/m0/s1.
What are the key properties of (3R,4aS,8aS)-4a-methyl-3-methylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
(3R,4aS,8aS)-4a-methyl-3-methylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one has a molecular weight of 212.36 g/mol, XLogP of 3.28, 1 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-methylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is sourced from PubChem (CID 134976055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).