(3aS,4S,9R,9aR)-2,2-dimethyl-4,9-bis(methylsulfanyl)-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole

C15H20O2S2 — CID 13053504

IUPAC(3aS,4S,9R,9aR)-2,2-dimethyl-4,9-bis(methylsulfanyl)-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole
SMILESCS[C@@H]1c2ccccc2[C@H](SC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H20O2S2/c1-15(2)16-11-12(17-15)14(19-4)10-8-6-5-7-9(10)13(11)18-3/h5-8,11-14H,1-4H3/t11-,12+,13-,14+
InChIKeyYSHLQUNKECYGRK-KPWCQOOUSA-N
MW296.46 g/mol
LogP4.03
Rot. Bonds2

About (3aS,4S,9R,9aR)-2,2-dimethyl-4,9-bis(methylsulfanyl)-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole

(3aS,4S,9R,9aR)-2,2-dimethyl-4,9-bis(methylsulfanyl)-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole (PubChem CID 13053504) has the molecular formula C15H20O2S2 and a molecular weight of 296.46 g/mol. Its IUPAC name is (3aS,4S,9R,9aR)-2,2-dimethyl-4,9-bis(methylsulfanyl)-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole.

Molecular Properties

Compound Name(3aS,4S,9R,9aR)-2,2-dimethyl-4,9-bis(methylsulfanyl)-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole
PubChem CID13053504
Molecular FormulaC15H20O2S2
Molecular Weight296.46 g/mol
Exact Mass296.09
IUPAC Name(3aS,4S,9R,9aR)-2,2-dimethyl-4,9-bis(methylsulfanyl)-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole
SMILESCS[C@@H]1c2ccccc2[C@H](SC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H20O2S2/c1-15(2)16-11-12(17-15)14(19-4)10-8-6-5-7-9(10)13(11)18-3/h5-8,11-14H,1-4H3/t11-,12+,13-,14+
InChIKeyYSHLQUNKECYGRK-KPWCQOOUSA-N
XLogP4.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,9R,9aR)-2,2-dimethyl-4,9-bis(methylsulfanyl)-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole 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 (3aS,4S,9R,9aR)-2,2-dimethyl-4,9-bis(methylsulfanyl)-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole?
The IUPAC name of (3aS,4S,9R,9aR)-2,2-dimethyl-4,9-bis(methylsulfanyl)-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole (CID 13053504) is (3aS,4S,9R,9aR)-2,2-dimethyl-4,9-bis(methylsulfanyl)-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole.
What is the SMILES notation for (3aS,4S,9R,9aR)-2,2-dimethyl-4,9-bis(methylsulfanyl)-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole?
The canonical SMILES for (3aS,4S,9R,9aR)-2,2-dimethyl-4,9-bis(methylsulfanyl)-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole is CS[C@@H]1c2ccccc2[C@H](SC)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aS,4S,9R,9aR)-2,2-dimethyl-4,9-bis(methylsulfanyl)-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole?
The InChIKey is YSHLQUNKECYGRK-KPWCQOOUSA-N. The full InChI is InChI=1S/C15H20O2S2/c1-15(2)16-11-12(17-15)14(19-4)10-8-6-5-7-9(10)13(11)18-3/h5-8,11-14H,1-4H3/t11-,12+,13-,14+.
What are the key properties of (3aS,4S,9R,9aR)-2,2-dimethyl-4,9-bis(methylsulfanyl)-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole?
(3aS,4S,9R,9aR)-2,2-dimethyl-4,9-bis(methylsulfanyl)-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole has a molecular weight of 296.46 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9R,9aR)-2,2-dimethyl-4,9-bis(methylsulfanyl)-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxole is sourced from PubChem (CID 13053504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).