3-(3,5-dimethyl-1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide

C20H30O2S — CID 171972392

IUPAC3-(3,5-dimethyl-1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESCC12CC3CC(C)(C1)CC(C1=CC4CCCC(C1)S4(=O)=O)(C3)C2
InChIInChI=1S/C20H30O2S/c1-18-8-14-9-19(2,11-18)13-20(10-14,12-18)15-6-16-4-3-5-17(7-15)23(16,21)22/h6,14,16-17H,3-5,7-13H2,1-2H3
InChIKeyWLQWARRQAAZBFR-UHFFFAOYSA-N
MW334.53 g/mol
LogP4.65
Rot. Bonds1

About 3-(3,5-dimethyl-1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide

3-(3,5-dimethyl-1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide (PubChem CID 171972392) has the molecular formula C20H30O2S and a molecular weight of 334.53 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
PubChem CID171972392
Molecular FormulaC20H30O2S
Molecular Weight334.53 g/mol
Exact Mass334.20
IUPAC Name3-(3,5-dimethyl-1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESCC12CC3CC(C)(C1)CC(C1=CC4CCCC(C1)S4(=O)=O)(C3)C2
InChIInChI=1S/C20H30O2S/c1-18-8-14-9-19(2,11-18)13-20(10-14,12-18)15-6-16-4-3-5-17(7-15)23(16,21)22/h6,14,16-17H,3-5,7-13H2,1-2H3
InChIKeyWLQWARRQAAZBFR-UHFFFAOYSA-N
XLogP4.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(3,5-dimethyl-1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide with MolForge

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Related Compounds

5-cyclohexylspiro[5a,6,7,8,9,9a-hexahydro-2H-1lambda6-benzothiepine-3,1'-cyclohexane] 1,1-dioxide
CID 140436919
3-(3,5-Dimethyl-1-adamantyl)-9lambda4-thiabicyclo[3.3.1]non-2-ene 9-oxide
CID 171973358
3-(3,5-Dimethyl-1-adamantyl)-8lambda6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
CID 171973364
3-(3,5-Dimethyl-1-adamantyl)-8lambda4-thiabicyclo[3.2.1]oct-2-ene 8-oxide
CID 171974248
3-(1-Adamantyl)-9lambda6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171974252
3-(2-Adamantyl)-9lambda6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171974253
3-(3,5-Dimethyl-1-adamantyl)-9-thiabicyclo[3.3.1]non-2-ene
CID 171974258

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The IUPAC name of 3-(3,5-dimethyl-1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide (CID 171972392) is 3-(3,5-dimethyl-1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide.
What is the SMILES notation for 3-(3,5-dimethyl-1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The canonical SMILES for 3-(3,5-dimethyl-1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide is CC12CC3CC(C)(C1)CC(C1=CC4CCCC(C1)S4(=O)=O)(C3)C2.
What is the InChIKey of 3-(3,5-dimethyl-1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The InChIKey is WLQWARRQAAZBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2S/c1-18-8-14-9-19(2,11-18)13-20(10-14,12-18)15-6-16-4-3-5-17(7-15)23(16,21)22/h6,14,16-17H,3-5,7-13H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
3-(3,5-dimethyl-1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide has a molecular weight of 334.53 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide is sourced from PubChem (CID 171972392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).