11,11-dimethyl-10-thia-1-azoniatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-one

C14H14NOS+ — CID 13240441

IUPAC11,11-dimethyl-10-thia-1-azoniatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-one
SMILESCC1(C)Sc2cccc3ccc[n+](c23)CC1=O
InChIInChI=1S/C14H14NOS/c1-14(2)12(16)9-15-8-4-6-10-5-3-7-11(17-14)13(10)15/h3-8H,9H2,1-2H3/q+1
InChIKeyXOUUMQKSNHORCL-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.58
Rot. Bonds

About 11,11-dimethyl-10-thia-1-azoniatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-one

11,11-dimethyl-10-thia-1-azoniatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-one (PubChem CID 13240441) has the molecular formula C14H14NOS+ and a molecular weight of 244.34 g/mol. Its IUPAC name is 11,11-dimethyl-10-thia-1-azoniatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-one.

Molecular Properties

Compound Name11,11-dimethyl-10-thia-1-azoniatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-one
PubChem CID13240441
Molecular FormulaC14H14NOS+
Molecular Weight244.34 g/mol
Exact Mass244.08
IUPAC Name11,11-dimethyl-10-thia-1-azoniatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-one
SMILESCC1(C)Sc2cccc3ccc[n+](c23)CC1=O
InChIInChI=1S/C14H14NOS/c1-14(2)12(16)9-15-8-4-6-10-5-3-7-11(17-14)13(10)15/h3-8H,9H2,1-2H3/q+1
InChIKeyXOUUMQKSNHORCL-UHFFFAOYSA-N
XLogP2.58
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-10-thia-1-azoniatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-one?
The IUPAC name of 11,11-dimethyl-10-thia-1-azoniatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-one (CID 13240441) is 11,11-dimethyl-10-thia-1-azoniatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-one.
What is the SMILES notation for 11,11-dimethyl-10-thia-1-azoniatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-one?
The canonical SMILES for 11,11-dimethyl-10-thia-1-azoniatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-one is CC1(C)Sc2cccc3ccc[n+](c23)CC1=O.
What is the InChIKey of 11,11-dimethyl-10-thia-1-azoniatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-one?
The InChIKey is XOUUMQKSNHORCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14NOS/c1-14(2)12(16)9-15-8-4-6-10-5-3-7-11(17-14)13(10)15/h3-8H,9H2,1-2H3/q+1.
What are the key properties of 11,11-dimethyl-10-thia-1-azoniatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-one?
11,11-dimethyl-10-thia-1-azoniatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-one has a molecular weight of 244.34 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-10-thia-1-azoniatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-one is sourced from PubChem (CID 13240441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).