3-(3,5-dimethyl-1-adamantyl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide

C19H28O2S — CID 171973364

IUPAC3-(3,5-dimethyl-1-adamantyl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
SMILESCC12CC3CC(C)(C1)CC(C1=CC4CCC(C1)S4(=O)=O)(C3)C2
InChIInChI=1S/C19H28O2S/c1-17-7-13-8-18(2,10-17)12-19(9-13,11-17)14-5-15-3-4-16(6-14)22(15,20)21/h5,13,15-16H,3-4,6-12H2,1-2H3
InChIKeySGPSBPIMAMEBOZ-UHFFFAOYSA-N
MW320.50 g/mol
LogP4.26
Rot. Bonds1

About 3-(3,5-dimethyl-1-adamantyl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide

3-(3,5-dimethyl-1-adamantyl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide (PubChem CID 171973364) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-adamantyl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-adamantyl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
PubChem CID171973364
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name3-(3,5-dimethyl-1-adamantyl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
SMILESCC12CC3CC(C)(C1)CC(C1=CC4CCC(C1)S4(=O)=O)(C3)C2
InChIInChI=1S/C19H28O2S/c1-17-7-13-8-18(2,10-17)12-19(9-13,11-17)14-5-15-3-4-16(6-14)22(15,20)21/h5,13,15-16H,3-4,6-12H2,1-2H3
InChIKeySGPSBPIMAMEBOZ-UHFFFAOYSA-N
XLogP4.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.26
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)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butyl-5-cyclohexyl-3-ethyl-5a,6,7,8,9,9a-hexahydro-2H-1lambda6-benzothiepine 1,1-dioxide
CID 140436861
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)-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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1-adamantyl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide?
The IUPAC name of 3-(3,5-dimethyl-1-adamantyl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide (CID 171973364) is 3-(3,5-dimethyl-1-adamantyl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide.
What is the SMILES notation for 3-(3,5-dimethyl-1-adamantyl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide?
The canonical SMILES for 3-(3,5-dimethyl-1-adamantyl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide is CC12CC3CC(C)(C1)CC(C1=CC4CCC(C1)S4(=O)=O)(C3)C2.
What is the InChIKey of 3-(3,5-dimethyl-1-adamantyl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide?
The InChIKey is SGPSBPIMAMEBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2S/c1-17-7-13-8-18(2,10-17)12-19(9-13,11-17)14-5-15-3-4-16(6-14)22(15,20)21/h5,13,15-16H,3-4,6-12H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1-adamantyl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide?
3-(3,5-dimethyl-1-adamantyl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide has a molecular weight of 320.50 g/mol, XLogP of 4.26, 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)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide is sourced from PubChem (CID 171973364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).