2,4,5-trimethyl-1-propyl-1,3-thiazol-1-ium

C9H16NS+ — CID 90898073

IUPAC2,4,5-trimethyl-1-propyl-1,3-thiazol-1-ium
SMILESCCC[s+]1c(C)nc(C)c1C
InChIInChI=1S/C9H16NS/c1-5-6-11-8(3)7(2)10-9(11)4/h5-6H2,1-4H3/q+1
InChIKeyNEDKCLALIYPSPL-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.17
Rot. Bonds2

About 2,4,5-trimethyl-1-propyl-1,3-thiazol-1-ium

2,4,5-trimethyl-1-propyl-1,3-thiazol-1-ium (PubChem CID 90898073) has the molecular formula C9H16NS+ and a molecular weight of 170.30 g/mol. Its IUPAC name is 2,4,5-trimethyl-1-propyl-1,3-thiazol-1-ium.

Molecular Properties

Compound Name2,4,5-trimethyl-1-propyl-1,3-thiazol-1-ium
PubChem CID90898073
Molecular FormulaC9H16NS+
Molecular Weight170.30 g/mol
Exact Mass170.10
IUPAC Name2,4,5-trimethyl-1-propyl-1,3-thiazol-1-ium
SMILESCCC[s+]1c(C)nc(C)c1C
InChIInChI=1S/C9H16NS/c1-5-6-11-8(3)7(2)10-9(11)4/h5-6H2,1-4H3/q+1
InChIKeyNEDKCLALIYPSPL-UHFFFAOYSA-N
XLogP3.17
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.17
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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Related Compounds

2-Propan-2-yl-4-propan-2-ylidene-1,3-thiazole
CID 58926074
2,4,5-Trimethyl-1,1-dimethylidene-1,3-thiazole
CID 89005494
1-But-2-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium
CID 90686965
1-Hexyl-2,4,5-trimethyl-1,3-thiazol-1-ium
CID 90736826
2,4,5-Trimethyl-1-prop-2-enyl-1,3-thiazol-1-ium
CID 90932149
1-Ethyl-2,4,5-trimethyl-1,3-thiazol-1-ium
CID 91233520
2,4,5-Trimethyl-1-pentyl-1,3-thiazol-1-ium
CID 91425404
1-Butyl-2,4,5-trimethyl-1,3-thiazol-1-ium
CID 91552447
1,2,4,5-Tetramethyl-1,3-thiazol-1-ium
CID 177726957
N-(3-ethylsulfanylbut-2-en-2-yl)butan-2-imine
CID 131844754

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-1-propyl-1,3-thiazol-1-ium?
The IUPAC name of 2,4,5-trimethyl-1-propyl-1,3-thiazol-1-ium (CID 90898073) is 2,4,5-trimethyl-1-propyl-1,3-thiazol-1-ium.
What is the SMILES notation for 2,4,5-trimethyl-1-propyl-1,3-thiazol-1-ium?
The canonical SMILES for 2,4,5-trimethyl-1-propyl-1,3-thiazol-1-ium is CCC[s+]1c(C)nc(C)c1C.
What is the InChIKey of 2,4,5-trimethyl-1-propyl-1,3-thiazol-1-ium?
The InChIKey is NEDKCLALIYPSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NS/c1-5-6-11-8(3)7(2)10-9(11)4/h5-6H2,1-4H3/q+1.
What are the key properties of 2,4,5-trimethyl-1-propyl-1,3-thiazol-1-ium?
2,4,5-trimethyl-1-propyl-1,3-thiazol-1-ium has a molecular weight of 170.30 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-1-propyl-1,3-thiazol-1-ium is sourced from PubChem (CID 90898073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).