2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate

C13H17NO3S2 — CID 19591745

IUPAC2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate
SMILESCc1[nH+]ccs1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C9H12O3S.C4H5NS/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-4-5-2-3-6-4/h4-5H,1-3H3,(H,10,11,12);2-3H,1H3
InChIKeyLUQOKIYTCPPCJU-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.39
Rot. Bonds1

About 2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate

2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate (PubChem CID 19591745) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate
PubChem CID19591745
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate
SMILESCc1[nH+]ccs1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C9H12O3S.C4H5NS/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-4-5-2-3-6-4/h4-5H,1-3H3,(H,10,11,12);2-3H,1H3
InChIKeyLUQOKIYTCPPCJU-UHFFFAOYSA-N
XLogP2.39
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,3-thiazole;2,4,6-trimethylbenzenesulfonate
CID 157407226
3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 138521650
4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate
CID 14244821
4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate
CID 22220694
5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 123147053
2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12887724
bis(1-(1,3-thiazol-3-ium-3-yl)propan-2-one);2,4,6-trimethylbenzenesulfonate;chloride
CID 140501776
2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12633433
amino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate
CID 134983801
2,6-ditert-butyl-4-(3,5-dimethylphenyl)pyrylium;2,4,6-trimethylbenzenesulfonate
CID 10391142
1,3,5-trimethyl-2-methylsulfonylbenzene
CID 577272
azane;3,5-dibromopyrazin-1-ium-2-amine;2,4,6-trimethylbenzenesulfonate
CID 157197573

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate (CID 19591745) is 2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate is Cc1[nH+]ccs1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.
What is the InChIKey of 2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate?
The InChIKey is LUQOKIYTCPPCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S.C4H5NS/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-4-5-2-3-6-4/h4-5H,1-3H3,(H,10,11,12);2-3H,1H3.
What are the key properties of 2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate?
2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate has a molecular weight of 299.42 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 19591745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).