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

C18H26O2S — CID 171974252

IUPAC3-(1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESO=S1(=O)C2C=C(C34CC5CC(CC(C5)C3)C4)CC1CCC2
InChIInChI=1S/C18H26O2S/c19-21(20)16-2-1-3-17(21)8-15(7-16)18-9-12-4-13(10-18)6-14(5-12)11-18/h7,12-14,16-17H,1-6,8-11H2
InChIKeyFDEVKUSKXBRPAA-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.87
Rot. Bonds1

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

3-(1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide (PubChem CID 171974252) has the molecular formula C18H26O2S and a molecular weight of 306.47 g/mol. Its IUPAC name is 3-(1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide.

Molecular Properties

Compound Name3-(1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
PubChem CID171974252
Molecular FormulaC18H26O2S
Molecular Weight306.47 g/mol
Exact Mass306.17
IUPAC Name3-(1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESO=S1(=O)C2C=C(C34CC5CC(CC(C5)C3)C4)CC1CCC2
InChIInChI=1S/C18H26O2S/c19-21(20)16-2-1-3-17(21)8-15(7-16)18-9-12-4-13(10-18)6-14(5-12)11-18/h7,12-14,16-17H,1-6,8-11H2
InChIKeyFDEVKUSKXBRPAA-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
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

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)-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-(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-(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-(1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The IUPAC name of 3-(1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide (CID 171974252) is 3-(1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide.
What is the SMILES notation for 3-(1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The canonical SMILES for 3-(1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide is O=S1(=O)C2C=C(C34CC5CC(CC(C5)C3)C4)CC1CCC2.
What is the InChIKey of 3-(1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The InChIKey is FDEVKUSKXBRPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2S/c19-21(20)16-2-1-3-17(21)8-15(7-16)18-9-12-4-13(10-18)6-14(5-12)11-18/h7,12-14,16-17H,1-6,8-11H2.
What are the key properties of 3-(1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
3-(1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide has a molecular weight of 306.47 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide is sourced from PubChem (CID 171974252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).