1,2-dimethyl-1,3-thiazol-1-ium

C5H8NS+ — CID 91350460

IUPAC1,2-dimethyl-1,3-thiazol-1-ium
SMILESCc1ncc[s+]1C
InChIInChI=1S/C5H8NS/c1-5-6-3-4-7(5)2/h3-4H,1-2H3/q+1
InChIKeyAEGJIDJYXSUSMM-UHFFFAOYSA-N
MW114.19 g/mol
LogP1.68
Rot. Bonds

About 1,2-dimethyl-1,3-thiazol-1-ium

1,2-dimethyl-1,3-thiazol-1-ium (PubChem CID 91350460) has the molecular formula C5H8NS+ and a molecular weight of 114.19 g/mol. Its IUPAC name is 1,2-dimethyl-1,3-thiazol-1-ium.

Molecular Properties

Compound Name1,2-dimethyl-1,3-thiazol-1-ium
PubChem CID91350460
Molecular FormulaC5H8NS+
Molecular Weight114.19 g/mol
Exact Mass114.04
IUPAC Name1,2-dimethyl-1,3-thiazol-1-ium
SMILESCc1ncc[s+]1C
InChIInChI=1S/C5H8NS/c1-5-6-3-4-7(5)2/h3-4H,1-2H3/q+1
InChIKeyAEGJIDJYXSUSMM-UHFFFAOYSA-N
XLogP1.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1,3-thiazol-1-ium?
The IUPAC name of 1,2-dimethyl-1,3-thiazol-1-ium (CID 91350460) is 1,2-dimethyl-1,3-thiazol-1-ium.
What is the SMILES notation for 1,2-dimethyl-1,3-thiazol-1-ium?
The canonical SMILES for 1,2-dimethyl-1,3-thiazol-1-ium is Cc1ncc[s+]1C.
What is the InChIKey of 1,2-dimethyl-1,3-thiazol-1-ium?
The InChIKey is AEGJIDJYXSUSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8NS/c1-5-6-3-4-7(5)2/h3-4H,1-2H3/q+1.
What are the key properties of 1,2-dimethyl-1,3-thiazol-1-ium?
1,2-dimethyl-1,3-thiazol-1-ium has a molecular weight of 114.19 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1,3-thiazol-1-ium is sourced from PubChem (CID 91350460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).