9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene iodide

C9H16INS — CID 90482006

IUPAC9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene iodide
SMILESC[N+]1(C)C2C=CCC1CSC2.[I-]
InChIInChI=1S/C9H16NS.HI/c1-10(2)8-4-3-5-9(10)7-11-6-8;/h3-4,8-9H,5-7H2,1-2H3;1H/q+1;/p-1
InChIKeyMUZXDUIZJOQOLC-UHFFFAOYSA-M
MW297.20 g/mol
LogP-1.49
Rot. Bonds

About 9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene iodide

9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene iodide (PubChem CID 90482006) has the molecular formula C9H16INS and a molecular weight of 297.20 g/mol. Its IUPAC name is 9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene iodide.

Molecular Properties

Compound Name9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene iodide
PubChem CID90482006
Molecular FormulaC9H16INS
Molecular Weight297.20 g/mol
Exact Mass297.00
IUPAC Name9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene iodide
SMILESC[N+]1(C)C2C=CCC1CSC2.[I-]
InChIInChI=1S/C9H16NS.HI/c1-10(2)8-4-3-5-9(10)7-11-6-8;/h3-4,8-9H,5-7H2,1-2H3;1H/q+1;/p-1
InChIKeyMUZXDUIZJOQOLC-UHFFFAOYSA-M
XLogP-1.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 5-1.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

9,9-Dimethyl-3-thionia-9-azoniabicyclo[3.3.1]non-6-ene iodide
CID 24192238
4-Cyclohexa-2,4-dien-1-ylthiomorpholine
CID 86158316
4-Cyclohex-2-en-1-ylthiomorpholine
CID 127297369
4-(4-Methylcyclohexa-2,4-dien-1-yl)thiomorpholine
CID 141800896
(Z)-N,N-dimethyl-6-(2-methyl-1,3-dithian-2-yl)hex-4-en-3-amine;methane
CID 143774141
3-Cyclohexa-1,5-dien-1-yl-4-methylthiomorpholine;ethane
CID 143862264
(E)-6-ethylsulfanyl-N-methyl-N-propan-2-ylhept-3-en-2-amine
CID 155374270
9,9-Dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene
CID 421544
(1R,5S)-9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene
CID 92299832
(1S,5R)-9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene
CID 92299834
(1S,5S)-9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene
CID 98163031
(1R,5R)-9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene
CID 98163032

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene iodide?
The IUPAC name of 9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene iodide (CID 90482006) is 9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene iodide.
What is the SMILES notation for 9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene iodide?
The canonical SMILES for 9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene iodide is C[N+]1(C)C2C=CCC1CSC2.[I-].
What is the InChIKey of 9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene iodide?
The InChIKey is MUZXDUIZJOQOLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16NS.HI/c1-10(2)8-4-3-5-9(10)7-11-6-8;/h3-4,8-9H,5-7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene iodide?
9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene iodide has a molecular weight of 297.20 g/mol, XLogP of -1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene iodide is sourced from PubChem (CID 90482006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).