2-methyl-5-phenyl-1,2-thiazol-2-ium perchlorate

C10H10ClNO4S — CID 13434473

IUPAC2-methyl-5-phenyl-1,2-thiazol-2-ium perchlorate
SMILESC[n+]1ccc(-c2ccccc2)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C10H10NS.ClHO4/c1-11-8-7-10(12-11)9-5-3-2-4-6-9;2-1(3,4)5/h2-8H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyPREUOIGPNKJKMJ-UHFFFAOYSA-M
MW275.71 g/mol
LogP-2.52
Rot. Bonds1

About 2-methyl-5-phenyl-1,2-thiazol-2-ium perchlorate

2-methyl-5-phenyl-1,2-thiazol-2-ium perchlorate (PubChem CID 13434473) has the molecular formula C10H10ClNO4S and a molecular weight of 275.71 g/mol. Its IUPAC name is 2-methyl-5-phenyl-1,2-thiazol-2-ium perchlorate.

Molecular Properties

Compound Name2-methyl-5-phenyl-1,2-thiazol-2-ium perchlorate
PubChem CID13434473
Molecular FormulaC10H10ClNO4S
Molecular Weight275.71 g/mol
Exact Mass275.00
IUPAC Name2-methyl-5-phenyl-1,2-thiazol-2-ium perchlorate
SMILESC[n+]1ccc(-c2ccccc2)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C10H10NS.ClHO4/c1-11-8-7-10(12-11)9-5-3-2-4-6-9;2-1(3,4)5/h2-8H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyPREUOIGPNKJKMJ-UHFFFAOYSA-M
XLogP-2.52
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 5-2.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-5-phenyl-1,2-thiazol-2-ium perchlorate?
The IUPAC name of 2-methyl-5-phenyl-1,2-thiazol-2-ium perchlorate (CID 13434473) is 2-methyl-5-phenyl-1,2-thiazol-2-ium perchlorate.
What is the SMILES notation for 2-methyl-5-phenyl-1,2-thiazol-2-ium perchlorate?
The canonical SMILES for 2-methyl-5-phenyl-1,2-thiazol-2-ium perchlorate is C[n+]1ccc(-c2ccccc2)s1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-methyl-5-phenyl-1,2-thiazol-2-ium perchlorate?
The InChIKey is PREUOIGPNKJKMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10NS.ClHO4/c1-11-8-7-10(12-11)9-5-3-2-4-6-9;2-1(3,4)5/h2-8H,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-methyl-5-phenyl-1,2-thiazol-2-ium perchlorate?
2-methyl-5-phenyl-1,2-thiazol-2-ium perchlorate has a molecular weight of 275.71 g/mol, XLogP of -2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-phenyl-1,2-thiazol-2-ium perchlorate is sourced from PubChem (CID 13434473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).