(3-amino-1,3-thiazol-3-ium-2-yl) 2,4,6-trimethylbenzenesulfonate

C12H15N2O3S2+ — CID 57320138

IUPAC(3-amino-1,3-thiazol-3-ium-2-yl) 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2scc[n+]2N)c(C)c1
InChIInChI=1S/C12H15N2O3S2/c1-8-6-9(2)11(10(3)7-8)19(15,16)17-12-14(13)4-5-18-12/h4-7H,13H2,1-3H3/q+1
InChIKeyVCJAJSXQVHMRAQ-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.44
Rot. Bonds3

About (3-amino-1,3-thiazol-3-ium-2-yl) 2,4,6-trimethylbenzenesulfonate

(3-amino-1,3-thiazol-3-ium-2-yl) 2,4,6-trimethylbenzenesulfonate (PubChem CID 57320138) has the molecular formula C12H15N2O3S2+ and a molecular weight of 299.40 g/mol. Its IUPAC name is (3-amino-1,3-thiazol-3-ium-2-yl) 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name(3-amino-1,3-thiazol-3-ium-2-yl) 2,4,6-trimethylbenzenesulfonate
PubChem CID57320138
Molecular FormulaC12H15N2O3S2+
Molecular Weight299.40 g/mol
Exact Mass299.05
IUPAC Name(3-amino-1,3-thiazol-3-ium-2-yl) 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2scc[n+]2N)c(C)c1
InChIInChI=1S/C12H15N2O3S2/c1-8-6-9(2)11(10(3)7-8)19(15,16)17-12-14(13)4-5-18-12/h4-7H,13H2,1-3H3/q+1
InChIKeyVCJAJSXQVHMRAQ-UHFFFAOYSA-N
XLogP1.44
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1,3-thiazol-3-ium-2-yl) 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of (3-amino-1,3-thiazol-3-ium-2-yl) 2,4,6-trimethylbenzenesulfonate (CID 57320138) is (3-amino-1,3-thiazol-3-ium-2-yl) 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for (3-amino-1,3-thiazol-3-ium-2-yl) 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for (3-amino-1,3-thiazol-3-ium-2-yl) 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)Oc2scc[n+]2N)c(C)c1.
What is the InChIKey of (3-amino-1,3-thiazol-3-ium-2-yl) 2,4,6-trimethylbenzenesulfonate?
The InChIKey is VCJAJSXQVHMRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2O3S2/c1-8-6-9(2)11(10(3)7-8)19(15,16)17-12-14(13)4-5-18-12/h4-7H,13H2,1-3H3/q+1.
What are the key properties of (3-amino-1,3-thiazol-3-ium-2-yl) 2,4,6-trimethylbenzenesulfonate?
(3-amino-1,3-thiazol-3-ium-2-yl) 2,4,6-trimethylbenzenesulfonate has a molecular weight of 299.40 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1,3-thiazol-3-ium-2-yl) 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 57320138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).