3,3-dimethyl-6-thiabicyclo[3.2.2]non-8-ene

C10H16S — CID 163487772

IUPAC3,3-dimethyl-6-thiabicyclo[3.2.2]non-8-ene
SMILESCC1(C)CC2C=CC(C1)SC2
InChIInChI=1S/C10H16S/c1-10(2)5-8-3-4-9(6-10)11-7-8/h3-4,8-9H,5-7H2,1-2H3
InChIKeyCJZPOFSSBOWLKC-UHFFFAOYSA-N
MW168.31 g/mol
LogP3.09
Rot. Bonds

About 3,3-dimethyl-6-thiabicyclo[3.2.2]non-8-ene

3,3-dimethyl-6-thiabicyclo[3.2.2]non-8-ene (PubChem CID 163487772) has the molecular formula C10H16S and a molecular weight of 168.31 g/mol. Its IUPAC name is 3,3-dimethyl-6-thiabicyclo[3.2.2]non-8-ene.

Molecular Properties

Compound Name3,3-dimethyl-6-thiabicyclo[3.2.2]non-8-ene
PubChem CID163487772
Molecular FormulaC10H16S
Molecular Weight168.31 g/mol
Exact Mass168.10
IUPAC Name3,3-dimethyl-6-thiabicyclo[3.2.2]non-8-ene
SMILESCC1(C)CC2C=CC(C1)SC2
InChIInChI=1S/C10H16S/c1-10(2)5-8-3-4-9(6-10)11-7-8/h3-4,8-9H,5-7H2,1-2H3
InChIKeyCJZPOFSSBOWLKC-UHFFFAOYSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.31
LogP ≤ 53.09
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-Tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 14110952
(1S,3R,4R)-3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 14110953
(2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane
CID 134945755
(1S,3S,4R)-3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 134994006
(1S,9S)-3,6-dithiatricyclo[7.2.2.02,7]trideca-2(7),10-diene
CID 135033930
3,3,12-Trimethyl-11-thiatricyclo[7.2.1.05,10]dodeca-5,9(12)-diene
CID 10036434
3-Ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene
CID 10559892
2-(2,2-dimethylpropyl)-3,6-dihydro-2H-thiopyran
CID 58911952
(6S)-3-heptan-4-ylsulfanyl-6-methylcyclohexene
CID 68341169
3-(2-Methylsulfanylethyl)cyclohexene
CID 70253063
(Z,5R)-5-ethyl-7-ethylsulfanyl-5,7-dimethyloct-3-ene
CID 89278148
(Z,5R)-5-ethyl-7-ethylsulfanyl-5,7-dimethylnon-3-ene
CID 89278254

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-thiabicyclo[3.2.2]non-8-ene?
The IUPAC name of 3,3-dimethyl-6-thiabicyclo[3.2.2]non-8-ene (CID 163487772) is 3,3-dimethyl-6-thiabicyclo[3.2.2]non-8-ene.
What is the SMILES notation for 3,3-dimethyl-6-thiabicyclo[3.2.2]non-8-ene?
The canonical SMILES for 3,3-dimethyl-6-thiabicyclo[3.2.2]non-8-ene is CC1(C)CC2C=CC(C1)SC2.
What is the InChIKey of 3,3-dimethyl-6-thiabicyclo[3.2.2]non-8-ene?
The InChIKey is CJZPOFSSBOWLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S/c1-10(2)5-8-3-4-9(6-10)11-7-8/h3-4,8-9H,5-7H2,1-2H3.
What are the key properties of 3,3-dimethyl-6-thiabicyclo[3.2.2]non-8-ene?
3,3-dimethyl-6-thiabicyclo[3.2.2]non-8-ene has a molecular weight of 168.31 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-thiabicyclo[3.2.2]non-8-ene is sourced from PubChem (CID 163487772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).