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

C18H26O2S — CID 171974253

IUPAC3-(2-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESO=S1(=O)C2C=C(C3C4CC5CC(C4)CC3C5)CC1CCC2
InChIInChI=1S/C18H26O2S/c19-21(20)16-2-1-3-17(21)10-15(9-16)18-13-5-11-4-12(7-13)8-14(18)6-11/h9,11-14,16-18H,1-8,10H2
InChIKeyMDSKYEPISKTENN-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.72
Rot. Bonds1

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

3-(2-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide (PubChem CID 171974253) has the molecular formula C18H26O2S and a molecular weight of 306.47 g/mol. Its IUPAC name is 3-(2-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide.

Molecular Properties

Compound Name3-(2-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
PubChem CID171974253
Molecular FormulaC18H26O2S
Molecular Weight306.47 g/mol
Exact Mass306.17
IUPAC Name3-(2-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESO=S1(=O)C2C=C(C3C4CC5CC(C4)CC3C5)CC1CCC2
InChIInChI=1S/C18H26O2S/c19-21(20)16-2-1-3-17(21)10-15(9-16)18-13-5-11-4-12(7-13)8-14(18)6-11/h9,11-14,16-18H,1-8,10H2
InChIKeyMDSKYEPISKTENN-UHFFFAOYSA-N
XLogP3.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-Dimethyl-1-adamantyl)-9lambda6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171972392
3-(3,5-Dimethyl-1-adamantyl)-9lambda4-thiabicyclo[3.3.1]non-2-ene 9-oxide
CID 171973358
3-(1-Adamantyl)-9lambda6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171974252

Frequently Asked Questions

What is the IUPAC name of 3-(2-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The IUPAC name of 3-(2-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide (CID 171974253) is 3-(2-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide.
What is the SMILES notation for 3-(2-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The canonical SMILES for 3-(2-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide is O=S1(=O)C2C=C(C3C4CC5CC(C4)CC3C5)CC1CCC2.
What is the InChIKey of 3-(2-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The InChIKey is MDSKYEPISKTENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2S/c19-21(20)16-2-1-3-17(21)10-15(9-16)18-13-5-11-4-12(7-13)8-14(18)6-11/h9,11-14,16-18H,1-8,10H2.
What are the key properties of 3-(2-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
3-(2-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide has a molecular weight of 306.47 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide is sourced from PubChem (CID 171974253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).