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

C20H30S — CID 171974258

IUPAC3-(3,5-dimethyl-1-adamantyl)-9-thiabicyclo[3.3.1]non-2-ene
SMILESCC12CC3CC(C)(C1)CC(C1=CC4CCCC(C1)S4)(C3)C2
InChIInChI=1S/C20H30S/c1-18-8-14-9-19(2,11-18)13-20(10-14,12-18)15-6-16-4-3-5-17(7-15)21-16/h6,14,16-17H,3-5,7-13H2,1-2H3
InChIKeyCGNCVIBWQPPOJO-UHFFFAOYSA-N
MW302.53 g/mol
LogP5.97
Rot. Bonds1

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

3-(3,5-dimethyl-1-adamantyl)-9-thiabicyclo[3.3.1]non-2-ene (PubChem CID 171974258) has the molecular formula C20H30S and a molecular weight of 302.53 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-adamantyl)-9-thiabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-adamantyl)-9-thiabicyclo[3.3.1]non-2-ene
PubChem CID171974258
Molecular FormulaC20H30S
Molecular Weight302.53 g/mol
Exact Mass302.21
IUPAC Name3-(3,5-dimethyl-1-adamantyl)-9-thiabicyclo[3.3.1]non-2-ene
SMILESCC12CC3CC(C)(C1)CC(C1=CC4CCCC(C1)S4)(C3)C2
InChIInChI=1S/C20H30S/c1-18-8-14-9-19(2,11-18)13-20(10-14,12-18)15-6-16-4-3-5-17(7-15)21-16/h6,14,16-17H,3-5,7-13H2,1-2H3
InChIKeyCGNCVIBWQPPOJO-UHFFFAOYSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.53
LogP ≤ 55.97
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)-9-thiabicyclo[3.3.1]non-2-ene 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

4,8-Dibutylidene-2-thiaadamantane
CID 6428490
2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthiane
CID 164584830
1-[(6E)-4,4-dimethyl-2-[(E)-3-methylbut-1-enyl]-6-(3-methylbut-2-enylidene)cyclohexen-1-yl]sulfanyladamantane
CID 170941451
1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane
CID 15352066
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)-9-thiabicyclo[3.3.1]non-2-ene?
The IUPAC name of 3-(3,5-dimethyl-1-adamantyl)-9-thiabicyclo[3.3.1]non-2-ene (CID 171974258) is 3-(3,5-dimethyl-1-adamantyl)-9-thiabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 3-(3,5-dimethyl-1-adamantyl)-9-thiabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 3-(3,5-dimethyl-1-adamantyl)-9-thiabicyclo[3.3.1]non-2-ene is CC12CC3CC(C)(C1)CC(C1=CC4CCCC(C1)S4)(C3)C2.
What is the InChIKey of 3-(3,5-dimethyl-1-adamantyl)-9-thiabicyclo[3.3.1]non-2-ene?
The InChIKey is CGNCVIBWQPPOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30S/c1-18-8-14-9-19(2,11-18)13-20(10-14,12-18)15-6-16-4-3-5-17(7-15)21-16/h6,14,16-17H,3-5,7-13H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1-adamantyl)-9-thiabicyclo[3.3.1]non-2-ene?
3-(3,5-dimethyl-1-adamantyl)-9-thiabicyclo[3.3.1]non-2-ene has a molecular weight of 302.53 g/mol, XLogP of 5.97, 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)-9-thiabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171974258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).