4,4-dimethyl-2-phenyl-1,3-thiazin-5-one;iridium

C12H12IrNOS- — CID 58983176

IUPAC4,4-dimethyl-2-phenyl-1,3-thiazin-5-one;iridium
SMILESCC1(C)N=C(c2[c-]cccc2)SCC1=O.[Ir]
InChIInChI=1S/C12H12NOS.Ir/c1-12(2)10(14)8-15-11(13-12)9-6-4-3-5-7-9;/h3-6H,8H2,1-2H3;/q-1;
InChIKeyOVDMAPRPASUYOA-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.33
Rot. Bonds1

About 4,4-dimethyl-2-phenyl-1,3-thiazin-5-one;iridium

4,4-dimethyl-2-phenyl-1,3-thiazin-5-one;iridium (PubChem CID 58983176) has the molecular formula C12H12IrNOS- and a molecular weight of 410.52 g/mol. Its IUPAC name is 4,4-dimethyl-2-phenyl-1,3-thiazin-5-one;iridium.

Molecular Properties

Compound Name4,4-dimethyl-2-phenyl-1,3-thiazin-5-one;iridium
PubChem CID58983176
Molecular FormulaC12H12IrNOS-
Molecular Weight410.52 g/mol
Exact Mass411.03
IUPAC Name4,4-dimethyl-2-phenyl-1,3-thiazin-5-one;iridium
SMILESCC1(C)N=C(c2[c-]cccc2)SCC1=O.[Ir]
InChIInChI=1S/C12H12NOS.Ir/c1-12(2)10(14)8-15-11(13-12)9-6-4-3-5-7-9;/h3-6H,8H2,1-2H3;/q-1;
InChIKeyOVDMAPRPASUYOA-UHFFFAOYSA-N
XLogP2.33
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-phenyl-1,3-thiazin-5-one;iridium?
The IUPAC name of 4,4-dimethyl-2-phenyl-1,3-thiazin-5-one;iridium (CID 58983176) is 4,4-dimethyl-2-phenyl-1,3-thiazin-5-one;iridium.
What is the SMILES notation for 4,4-dimethyl-2-phenyl-1,3-thiazin-5-one;iridium?
The canonical SMILES for 4,4-dimethyl-2-phenyl-1,3-thiazin-5-one;iridium is CC1(C)N=C(c2[c-]cccc2)SCC1=O.[Ir].
What is the InChIKey of 4,4-dimethyl-2-phenyl-1,3-thiazin-5-one;iridium?
The InChIKey is OVDMAPRPASUYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12NOS.Ir/c1-12(2)10(14)8-15-11(13-12)9-6-4-3-5-7-9;/h3-6H,8H2,1-2H3;/q-1;.
What are the key properties of 4,4-dimethyl-2-phenyl-1,3-thiazin-5-one;iridium?
4,4-dimethyl-2-phenyl-1,3-thiazin-5-one;iridium has a molecular weight of 410.52 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-phenyl-1,3-thiazin-5-one;iridium is sourced from PubChem (CID 58983176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).