(2R,4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dithiine

C9H16S2 — CID 101179328

IUPAC(2R,4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dithiine
SMILESC[C@@H]1SC[C@@H]2CCCC[C@@H]2S1
InChIInChI=1S/C9H16S2/c1-7-10-6-8-4-2-3-5-9(8)11-7/h7-9H,2-6H2,1H3/t7-,8+,9+/m1/s1
InChIKeyIJRUPYCILRFUHL-VGMNWLOBSA-N
MW188.36 g/mol
LogP3.37
Rot. Bonds

About (2R,4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dithiine

(2R,4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dithiine (PubChem CID 101179328) has the molecular formula C9H16S2 and a molecular weight of 188.36 g/mol. Its IUPAC name is (2R,4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dithiine.

Molecular Properties

Compound Name(2R,4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dithiine
PubChem CID101179328
Molecular FormulaC9H16S2
Molecular Weight188.36 g/mol
Exact Mass188.07
IUPAC Name(2R,4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dithiine
SMILESC[C@@H]1SC[C@@H]2CCCC[C@@H]2S1
InChIInChI=1S/C9H16S2/c1-7-10-6-8-4-2-3-5-9(8)11-7/h7-9H,2-6H2,1H3/t7-,8+,9+/m1/s1
InChIKeyIJRUPYCILRFUHL-VGMNWLOBSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.36
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R,4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dithiine 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 (2R,4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dithiine?
The IUPAC name of (2R,4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dithiine (CID 101179328) is (2R,4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dithiine.
What is the SMILES notation for (2R,4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dithiine?
The canonical SMILES for (2R,4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dithiine is C[C@@H]1SC[C@@H]2CCCC[C@@H]2S1.
What is the InChIKey of (2R,4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dithiine?
The InChIKey is IJRUPYCILRFUHL-VGMNWLOBSA-N. The full InChI is InChI=1S/C9H16S2/c1-7-10-6-8-4-2-3-5-9(8)11-7/h7-9H,2-6H2,1H3/t7-,8+,9+/m1/s1.
What are the key properties of (2R,4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dithiine?
(2R,4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dithiine has a molecular weight of 188.36 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dithiine is sourced from PubChem (CID 101179328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).