4,5-dimethyl-2-(4-methylphenyl)-1,2-thiazol-2-ium perchlorate

C12H14ClNO4S — CID 86200400

IUPAC4,5-dimethyl-2-(4-methylphenyl)-1,2-thiazol-2-ium perchlorate
SMILESCc1ccc(-[n+]2cc(C)c(C)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H14NS.ClHO4/c1-9-4-6-12(7-5-9)13-8-10(2)11(3)14-13;2-1(3,4)5/h4-8H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyITZMIQUIWZOQIF-UHFFFAOYSA-M
MW303.77 g/mol
LogP-1.81
Rot. Bonds1

About 4,5-dimethyl-2-(4-methylphenyl)-1,2-thiazol-2-ium perchlorate

4,5-dimethyl-2-(4-methylphenyl)-1,2-thiazol-2-ium perchlorate (PubChem CID 86200400) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-methylphenyl)-1,2-thiazol-2-ium perchlorate.

Molecular Properties

Compound Name4,5-dimethyl-2-(4-methylphenyl)-1,2-thiazol-2-ium perchlorate
PubChem CID86200400
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name4,5-dimethyl-2-(4-methylphenyl)-1,2-thiazol-2-ium perchlorate
SMILESCc1ccc(-[n+]2cc(C)c(C)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H14NS.ClHO4/c1-9-4-6-12(7-5-9)13-8-10(2)11(3)14-13;2-1(3,4)5/h4-8H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyITZMIQUIWZOQIF-UHFFFAOYSA-M
XLogP-1.81
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 5-1.81
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 4,5-dimethyl-2-(4-methylphenyl)-1,2-thiazol-2-ium perchlorate?
The IUPAC name of 4,5-dimethyl-2-(4-methylphenyl)-1,2-thiazol-2-ium perchlorate (CID 86200400) is 4,5-dimethyl-2-(4-methylphenyl)-1,2-thiazol-2-ium perchlorate.
What is the SMILES notation for 4,5-dimethyl-2-(4-methylphenyl)-1,2-thiazol-2-ium perchlorate?
The canonical SMILES for 4,5-dimethyl-2-(4-methylphenyl)-1,2-thiazol-2-ium perchlorate is Cc1ccc(-[n+]2cc(C)c(C)s2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4,5-dimethyl-2-(4-methylphenyl)-1,2-thiazol-2-ium perchlorate?
The InChIKey is ITZMIQUIWZOQIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14NS.ClHO4/c1-9-4-6-12(7-5-9)13-8-10(2)11(3)14-13;2-1(3,4)5/h4-8H,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4,5-dimethyl-2-(4-methylphenyl)-1,2-thiazol-2-ium perchlorate?
4,5-dimethyl-2-(4-methylphenyl)-1,2-thiazol-2-ium perchlorate has a molecular weight of 303.77 g/mol, XLogP of -1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(4-methylphenyl)-1,2-thiazol-2-ium perchlorate is sourced from PubChem (CID 86200400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).