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

C9H8NS+ — CID 11622853

IUPAC3-phenyl-1,3-thiazol-3-ium
SMILESc1ccc(-[n+]2ccsc2)cc1
InChIInChI=1S/C9H8NS/c1-2-4-9(5-3-1)10-6-7-11-8-10/h1-8H/q+1
InChIKeyPTWOIBRXJVFFGK-UHFFFAOYSA-N
MW162.24 g/mol
LogP2.02
Rot. Bonds1

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

3-phenyl-1,3-thiazol-3-ium (PubChem CID 11622853) has the molecular formula C9H8NS+ and a molecular weight of 162.24 g/mol. Its IUPAC name is 3-phenyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-phenyl-1,3-thiazol-3-ium
PubChem CID11622853
Molecular FormulaC9H8NS+
Molecular Weight162.24 g/mol
Exact Mass162.04
IUPAC Name3-phenyl-1,3-thiazol-3-ium
SMILESc1ccc(-[n+]2ccsc2)cc1
InChIInChI=1S/C9H8NS/c1-2-4-9(5-3-1)10-6-7-11-8-10/h1-8H/q+1
InChIKeyPTWOIBRXJVFFGK-UHFFFAOYSA-N
XLogP2.02
TPSA3.88 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 ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-phenyl-1,3-thiazol-3-ium?
The IUPAC name of 3-phenyl-1,3-thiazol-3-ium (CID 11622853) is 3-phenyl-1,3-thiazol-3-ium.
What is the SMILES notation for 3-phenyl-1,3-thiazol-3-ium?
The canonical SMILES for 3-phenyl-1,3-thiazol-3-ium is c1ccc(-[n+]2ccsc2)cc1.
What is the InChIKey of 3-phenyl-1,3-thiazol-3-ium?
The InChIKey is PTWOIBRXJVFFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8NS/c1-2-4-9(5-3-1)10-6-7-11-8-10/h1-8H/q+1.
What are the key properties of 3-phenyl-1,3-thiazol-3-ium?
3-phenyl-1,3-thiazol-3-ium has a molecular weight of 162.24 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,3-thiazol-3-ium is sourced from PubChem (CID 11622853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).