3-(3,5-dimethyl-1-adamantyl)-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide

C19H28OS — CID 171974248

IUPAC3-(3,5-dimethyl-1-adamantyl)-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide
SMILESCC12CC3CC(C)(C1)CC(C1=CC4CCC(C1)S4=O)(C3)C2
InChIInChI=1S/C19H28OS/c1-17-7-13-8-18(2,10-17)12-19(9-13,11-17)14-5-15-3-4-16(6-14)21(15)20/h5,13,15-16H,3-4,6-12H2,1-2H3
InChIKeyQAEPKFWGZZYABW-UHFFFAOYSA-N
MW304.50 g/mol
LogP4.59
Rot. Bonds1

About 3-(3,5-dimethyl-1-adamantyl)-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide

3-(3,5-dimethyl-1-adamantyl)-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide (PubChem CID 171974248) has the molecular formula C19H28OS and a molecular weight of 304.50 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-adamantyl)-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-adamantyl)-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide
PubChem CID171974248
Molecular FormulaC19H28OS
Molecular Weight304.50 g/mol
Exact Mass304.19
IUPAC Name3-(3,5-dimethyl-1-adamantyl)-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide
SMILESCC12CC3CC(C)(C1)CC(C1=CC4CCC(C1)S4=O)(C3)C2
InChIInChI=1S/C19H28OS/c1-17-7-13-8-18(2,10-17)12-19(9-13,11-17)14-5-15-3-4-16(6-14)21(15)20/h5,13,15-16H,3-4,6-12H2,1-2H3
InChIKeyQAEPKFWGZZYABW-UHFFFAOYSA-N
XLogP4.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3,5-Dimethyl-1-adamantyl)-8lambda6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
CID 171973364
3-(1-Adamantyl)-9lambda6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171974252
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)-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide?
The IUPAC name of 3-(3,5-dimethyl-1-adamantyl)-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide (CID 171974248) is 3-(3,5-dimethyl-1-adamantyl)-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide.
What is the SMILES notation for 3-(3,5-dimethyl-1-adamantyl)-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide?
The canonical SMILES for 3-(3,5-dimethyl-1-adamantyl)-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide is CC12CC3CC(C)(C1)CC(C1=CC4CCC(C1)S4=O)(C3)C2.
What is the InChIKey of 3-(3,5-dimethyl-1-adamantyl)-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide?
The InChIKey is QAEPKFWGZZYABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28OS/c1-17-7-13-8-18(2,10-17)12-19(9-13,11-17)14-5-15-3-4-16(6-14)21(15)20/h5,13,15-16H,3-4,6-12H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1-adamantyl)-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide?
3-(3,5-dimethyl-1-adamantyl)-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide has a molecular weight of 304.50 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1-adamantyl)-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide is sourced from PubChem (CID 171974248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).