2-(2-methyl-4-phenyl-1,3-thiazol-3-ium-3-yl)ethanol

C12H14NOS+ — CID 789667

IUPAC2-(2-methyl-4-phenyl-1,3-thiazol-3-ium-3-yl)ethanol
SMILESCc1scc(-c2ccccc2)[n+]1CCO
InChIInChI=1S/C12H14NOS/c1-10-13(7-8-14)12(9-15-10)11-5-3-2-4-6-11/h2-6,9,14H,7-8H2,1H3/q+1
InChIKeyMARJWBXWWSDMDI-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.00
Rot. Bonds3

About 2-(2-methyl-4-phenyl-1,3-thiazol-3-ium-3-yl)ethanol

2-(2-methyl-4-phenyl-1,3-thiazol-3-ium-3-yl)ethanol (PubChem CID 789667) has the molecular formula C12H14NOS+ and a molecular weight of 220.32 g/mol. Its IUPAC name is 2-(2-methyl-4-phenyl-1,3-thiazol-3-ium-3-yl)ethanol.

Molecular Properties

Compound Name2-(2-methyl-4-phenyl-1,3-thiazol-3-ium-3-yl)ethanol
PubChem CID789667
Molecular FormulaC12H14NOS+
Molecular Weight220.32 g/mol
Exact Mass220.08
IUPAC Name2-(2-methyl-4-phenyl-1,3-thiazol-3-ium-3-yl)ethanol
SMILESCc1scc(-c2ccccc2)[n+]1CCO
InChIInChI=1S/C12H14NOS/c1-10-13(7-8-14)12(9-15-10)11-5-3-2-4-6-11/h2-6,9,14H,7-8H2,1H3/q+1
InChIKeyMARJWBXWWSDMDI-UHFFFAOYSA-N
XLogP2.00
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
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 2-(2-methyl-4-phenyl-1,3-thiazol-3-ium-3-yl)ethanol?
The IUPAC name of 2-(2-methyl-4-phenyl-1,3-thiazol-3-ium-3-yl)ethanol (CID 789667) is 2-(2-methyl-4-phenyl-1,3-thiazol-3-ium-3-yl)ethanol.
What is the SMILES notation for 2-(2-methyl-4-phenyl-1,3-thiazol-3-ium-3-yl)ethanol?
The canonical SMILES for 2-(2-methyl-4-phenyl-1,3-thiazol-3-ium-3-yl)ethanol is Cc1scc(-c2ccccc2)[n+]1CCO.
What is the InChIKey of 2-(2-methyl-4-phenyl-1,3-thiazol-3-ium-3-yl)ethanol?
The InChIKey is MARJWBXWWSDMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NOS/c1-10-13(7-8-14)12(9-15-10)11-5-3-2-4-6-11/h2-6,9,14H,7-8H2,1H3/q+1.
What are the key properties of 2-(2-methyl-4-phenyl-1,3-thiazol-3-ium-3-yl)ethanol?
2-(2-methyl-4-phenyl-1,3-thiazol-3-ium-3-yl)ethanol has a molecular weight of 220.32 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-phenyl-1,3-thiazol-3-ium-3-yl)ethanol is sourced from PubChem (CID 789667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).