4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium

C7H10NS+ — CID 18432228

IUPAC4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESC#CC[N+]1=CSCC1C
InChIInChI=1S/C7H10NS/c1-3-4-8-6-9-5-7(8)2/h1,6-7H,4-5H2,2H3/q+1
InChIKeyGHOOPUKFPUAPEF-UHFFFAOYSA-N
MW140.23 g/mol
LogP0.80
Rot. Bonds1

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

4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 18432228) has the molecular formula C7H10NS+ and a molecular weight of 140.23 g/mol. Its IUPAC name is 4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

Compound Name4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium
PubChem CID18432228
Molecular FormulaC7H10NS+
Molecular Weight140.23 g/mol
Exact Mass140.05
IUPAC Name4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESC#CC[N+]1=CSCC1C
InChIInChI=1S/C7H10NS/c1-3-4-8-6-9-5-7(8)2/h1,6-7H,4-5H2,2H3/q+1
InChIKeyGHOOPUKFPUAPEF-UHFFFAOYSA-N
XLogP0.80
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 50.80
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-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium?
The IUPAC name of 4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium (CID 18432228) is 4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium.
What is the SMILES notation for 4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium?
The canonical SMILES for 4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium is C#CC[N+]1=CSCC1C.
What is the InChIKey of 4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium?
The InChIKey is GHOOPUKFPUAPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10NS/c1-3-4-8-6-9-5-7(8)2/h1,6-7H,4-5H2,2H3/q+1.
What are the key properties of 4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium?
4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 140.23 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 18432228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).