(1S,5S)-9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene

C9H16NS+ — CID 98163031

IUPAC(1S,5S)-9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene
SMILESC[N+]1(C)[C@H]2CC=C[C@H]1CSC2
InChIInChI=1S/C9H16NS/c1-10(2)8-4-3-5-9(10)7-11-6-8/h3-4,8-9H,5-7H2,1-2H3/q+1/t8-,9-/m0/s1
InChIKeyVDNACTADLBXLRJ-IUCAKERBSA-N
MW170.30 g/mol
LogP1.51
Rot. Bonds

About (1S,5S)-9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene

(1S,5S)-9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene (PubChem CID 98163031) has the molecular formula C9H16NS+ and a molecular weight of 170.30 g/mol. Its IUPAC name is (1S,5S)-9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name(1S,5S)-9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene
PubChem CID98163031
Molecular FormulaC9H16NS+
Molecular Weight170.30 g/mol
Exact Mass170.10
IUPAC Name(1S,5S)-9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene
SMILESC[N+]1(C)[C@H]2CC=C[C@H]1CSC2
InChIInChI=1S/C9H16NS/c1-10(2)8-4-3-5-9(10)7-11-6-8/h3-4,8-9H,5-7H2,1-2H3/q+1/t8-,9-/m0/s1
InChIKeyVDNACTADLBXLRJ-IUCAKERBSA-N
XLogP1.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene?
The IUPAC name of (1S,5S)-9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene (CID 98163031) is (1S,5S)-9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for (1S,5S)-9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene?
The canonical SMILES for (1S,5S)-9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene is C[N+]1(C)[C@H]2CC=C[C@H]1CSC2.
What is the InChIKey of (1S,5S)-9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene?
The InChIKey is VDNACTADLBXLRJ-IUCAKERBSA-N. The full InChI is InChI=1S/C9H16NS/c1-10(2)8-4-3-5-9(10)7-11-6-8/h3-4,8-9H,5-7H2,1-2H3/q+1/t8-,9-/m0/s1.
What are the key properties of (1S,5S)-9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene?
(1S,5S)-9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene has a molecular weight of 170.30 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-9,9-dimethyl-3-thia-9-azoniabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 98163031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).