4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium

C8H10NS+ — CID 22220710

IUPAC4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium
SMILESC#CC[n+]1csc(C)c1C
InChIInChI=1S/C8H10NS/c1-4-5-9-6-10-8(3)7(9)2/h1,6H,5H2,2-3H3/q+1
InChIKeyBCSLZQJWPIBLCB-UHFFFAOYSA-N
MW152.24 g/mol
LogP1.29
Rot. Bonds1

About 4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium

4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium (PubChem CID 22220710) has the molecular formula C8H10NS+ and a molecular weight of 152.24 g/mol. Its IUPAC name is 4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium
PubChem CID22220710
Molecular FormulaC8H10NS+
Molecular Weight152.24 g/mol
Exact Mass152.05
IUPAC Name4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium
SMILESC#CC[n+]1csc(C)c1C
InChIInChI=1S/C8H10NS/c1-4-5-9-6-10-8(3)7(9)2/h1,6H,5H2,2-3H3/q+1
InChIKeyBCSLZQJWPIBLCB-UHFFFAOYSA-N
XLogP1.29
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium?
The IUPAC name of 4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium (CID 22220710) is 4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium.
What is the SMILES notation for 4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium?
The canonical SMILES for 4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium is C#CC[n+]1csc(C)c1C.
What is the InChIKey of 4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium?
The InChIKey is BCSLZQJWPIBLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10NS/c1-4-5-9-6-10-8(3)7(9)2/h1,6H,5H2,2-3H3/q+1.
What are the key properties of 4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium?
4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium has a molecular weight of 152.24 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium is sourced from PubChem (CID 22220710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).