6,6-dimethyl-5-oxido-7H-thieno[3,2-c]pyridin-5-ium

C9H11NOS — CID 10797486

IUPAC6,6-dimethyl-5-oxido-7H-thieno[3,2-c]pyridin-5-ium
SMILESCC1(C)Cc2sccc2C=[N+]1[O-]
InChIInChI=1S/C9H11NOS/c1-9(2)5-8-7(3-4-12-8)6-10(9)11/h3-4,6H,5H2,1-2H3
InChIKeyCTLBGINCFBAXCD-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.01
Rot. Bonds

About 6,6-dimethyl-5-oxido-7H-thieno[3,2-c]pyridin-5-ium

6,6-dimethyl-5-oxido-7H-thieno[3,2-c]pyridin-5-ium (PubChem CID 10797486) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 6,6-dimethyl-5-oxido-7H-thieno[3,2-c]pyridin-5-ium.

Molecular Properties

Compound Name6,6-dimethyl-5-oxido-7H-thieno[3,2-c]pyridin-5-ium
PubChem CID10797486
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name6,6-dimethyl-5-oxido-7H-thieno[3,2-c]pyridin-5-ium
SMILESCC1(C)Cc2sccc2C=[N+]1[O-]
InChIInChI=1S/C9H11NOS/c1-9(2)5-8-7(3-4-12-8)6-10(9)11/h3-4,6H,5H2,1-2H3
InChIKeyCTLBGINCFBAXCD-UHFFFAOYSA-N
XLogP2.01
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.01
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 6,6-dimethyl-5-oxido-7H-thieno[3,2-c]pyridin-5-ium?
The IUPAC name of 6,6-dimethyl-5-oxido-7H-thieno[3,2-c]pyridin-5-ium (CID 10797486) is 6,6-dimethyl-5-oxido-7H-thieno[3,2-c]pyridin-5-ium.
What is the SMILES notation for 6,6-dimethyl-5-oxido-7H-thieno[3,2-c]pyridin-5-ium?
The canonical SMILES for 6,6-dimethyl-5-oxido-7H-thieno[3,2-c]pyridin-5-ium is CC1(C)Cc2sccc2C=[N+]1[O-].
What is the InChIKey of 6,6-dimethyl-5-oxido-7H-thieno[3,2-c]pyridin-5-ium?
The InChIKey is CTLBGINCFBAXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-9(2)5-8-7(3-4-12-8)6-10(9)11/h3-4,6H,5H2,1-2H3.
What are the key properties of 6,6-dimethyl-5-oxido-7H-thieno[3,2-c]pyridin-5-ium?
6,6-dimethyl-5-oxido-7H-thieno[3,2-c]pyridin-5-ium has a molecular weight of 181.26 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5-oxido-7H-thieno[3,2-c]pyridin-5-ium is sourced from PubChem (CID 10797486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).