1-phenyl-1,3-thiazol-1-ium

C9H8NS+ — CID 172831782

IUPAC1-phenyl-1,3-thiazol-1-ium
SMILESc1ccc(-[s+]2ccnc2)cc1
InChIInChI=1S/C9H8NS/c1-2-4-9(5-3-1)11-7-6-10-8-11/h1-8H/q+1
InChIKeyVPLRCJUDJZSLKO-UHFFFAOYSA-N
MW162.24 g/mol
LogP2.82
Rot. Bonds1

About 1-phenyl-1,3-thiazol-1-ium

1-phenyl-1,3-thiazol-1-ium (PubChem CID 172831782) has the molecular formula C9H8NS+ and a molecular weight of 162.24 g/mol. Its IUPAC name is 1-phenyl-1,3-thiazol-1-ium.

Molecular Properties

Compound Name1-phenyl-1,3-thiazol-1-ium
PubChem CID172831782
Molecular FormulaC9H8NS+
Molecular Weight162.24 g/mol
Exact Mass162.04
IUPAC Name1-phenyl-1,3-thiazol-1-ium
SMILESc1ccc(-[s+]2ccnc2)cc1
InChIInChI=1S/C9H8NS/c1-2-4-9(5-3-1)11-7-6-10-8-11/h1-8H/q+1
InChIKeyVPLRCJUDJZSLKO-UHFFFAOYSA-N
XLogP2.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-1,3-thiazol-1-ium?
The IUPAC name of 1-phenyl-1,3-thiazol-1-ium (CID 172831782) is 1-phenyl-1,3-thiazol-1-ium.
What is the SMILES notation for 1-phenyl-1,3-thiazol-1-ium?
The canonical SMILES for 1-phenyl-1,3-thiazol-1-ium is c1ccc(-[s+]2ccnc2)cc1.
What is the InChIKey of 1-phenyl-1,3-thiazol-1-ium?
The InChIKey is VPLRCJUDJZSLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8NS/c1-2-4-9(5-3-1)11-7-6-10-8-11/h1-8H/q+1.
What are the key properties of 1-phenyl-1,3-thiazol-1-ium?
1-phenyl-1,3-thiazol-1-ium has a molecular weight of 162.24 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-1,3-thiazol-1-ium is sourced from PubChem (CID 172831782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).