1,3-thiazole;2,4,6-trimethylbenzenesulfonate

C12H14NO3S2- — CID 157407226

IUPAC1,3-thiazole;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.c1cscn1
InChIInChI=1S/C9H12O3S.C3H3NS/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-2-5-3-4-1/h4-5H,1-3H3,(H,10,11,12);1-3H/p-1
InChIKeyRHHPIXZRHLLHBY-UHFFFAOYSA-M
MW284.38 g/mol
LogP2.66
Rot. Bonds1

About 1,3-thiazole;2,4,6-trimethylbenzenesulfonate

1,3-thiazole;2,4,6-trimethylbenzenesulfonate (PubChem CID 157407226) has the molecular formula C12H14NO3S2- and a molecular weight of 284.38 g/mol. Its IUPAC name is 1,3-thiazole;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name1,3-thiazole;2,4,6-trimethylbenzenesulfonate
PubChem CID157407226
Molecular FormulaC12H14NO3S2-
Molecular Weight284.38 g/mol
Exact Mass284.04
IUPAC Name1,3-thiazole;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.c1cscn1
InChIInChI=1S/C9H12O3S.C3H3NS/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-2-5-3-4-1/h4-5H,1-3H3,(H,10,11,12);1-3H/p-1
InChIKeyRHHPIXZRHLLHBY-UHFFFAOYSA-M
XLogP2.66
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate
CID 19591745
bis(1-(1,3-thiazol-3-ium-3-yl)propan-2-one);2,4,6-trimethylbenzenesulfonate;chloride
CID 140501776
4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate
CID 14244821
sulfurothioic O-acid;1,3-thiazole
CID 175432688
sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate;1,3-thiazole
CID 87758869
3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 138521650
2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12633433
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
amino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate
CID 134983801
1-chloro-4-methyl-2-nitrobenzene;1,3-thiazole
CID 174743715
2,6-ditert-butyl-4-(3,5-dimethylphenyl)pyrylium;2,4,6-trimethylbenzenesulfonate
CID 10391142

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazole;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 1,3-thiazole;2,4,6-trimethylbenzenesulfonate (CID 157407226) is 1,3-thiazole;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 1,3-thiazole;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 1,3-thiazole;2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.c1cscn1.
What is the InChIKey of 1,3-thiazole;2,4,6-trimethylbenzenesulfonate?
The InChIKey is RHHPIXZRHLLHBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3S.C3H3NS/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-2-5-3-4-1/h4-5H,1-3H3,(H,10,11,12);1-3H/p-1.
What are the key properties of 1,3-thiazole;2,4,6-trimethylbenzenesulfonate?
1,3-thiazole;2,4,6-trimethylbenzenesulfonate has a molecular weight of 284.38 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazole;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 157407226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).