3-(3,5-dimethyl-1-adamantyl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide

C20H30OS — CID 171973358

IUPAC3-(3,5-dimethyl-1-adamantyl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
SMILESCC12CC3CC(C)(C1)CC(C1=CC4CCCC(C1)S4=O)(C3)C2
InChIInChI=1S/C20H30OS/c1-18-8-14-9-19(2,11-18)13-20(10-14,12-18)15-6-16-4-3-5-17(7-15)22(16)21/h6,14,16-17H,3-5,7-13H2,1-2H3
InChIKeyTUKYWDPCMQTFJY-UHFFFAOYSA-N
MW318.53 g/mol
LogP4.98
Rot. Bonds1

About 3-(3,5-dimethyl-1-adamantyl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide

3-(3,5-dimethyl-1-adamantyl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide (PubChem CID 171973358) has the molecular formula C20H30OS and a molecular weight of 318.53 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-adamantyl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-adamantyl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
PubChem CID171973358
Molecular FormulaC20H30OS
Molecular Weight318.53 g/mol
Exact Mass318.20
IUPAC Name3-(3,5-dimethyl-1-adamantyl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
SMILESCC12CC3CC(C)(C1)CC(C1=CC4CCCC(C1)S4=O)(C3)C2
InChIInChI=1S/C20H30OS/c1-18-8-14-9-19(2,11-18)13-20(10-14,12-18)15-6-16-4-3-5-17(7-15)22(16)21/h6,14,16-17H,3-5,7-13H2,1-2H3
InChIKeyTUKYWDPCMQTFJY-UHFFFAOYSA-N
XLogP4.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(3,5-dimethyl-1-adamantyl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide 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

2-(2,2-Dimethyl-1-methylsulfinylpropylidene)adamantane
CID 102529226
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)-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)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The IUPAC name of 3-(3,5-dimethyl-1-adamantyl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide (CID 171973358) is 3-(3,5-dimethyl-1-adamantyl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide.
What is the SMILES notation for 3-(3,5-dimethyl-1-adamantyl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The canonical SMILES for 3-(3,5-dimethyl-1-adamantyl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide is CC12CC3CC(C)(C1)CC(C1=CC4CCCC(C1)S4=O)(C3)C2.
What is the InChIKey of 3-(3,5-dimethyl-1-adamantyl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The InChIKey is TUKYWDPCMQTFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30OS/c1-18-8-14-9-19(2,11-18)13-20(10-14,12-18)15-6-16-4-3-5-17(7-15)22(16)21/h6,14,16-17H,3-5,7-13H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1-adamantyl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
3-(3,5-dimethyl-1-adamantyl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide has a molecular weight of 318.53 g/mol, XLogP of 4.98, 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)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide is sourced from PubChem (CID 171973358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).