1-but-2-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium

C10H16NS+ — CID 90686965

IUPAC1-but-2-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium
SMILESCC=CC[s+]1c(C)nc(C)c1C
InChIInChI=1S/C10H16NS/c1-5-6-7-12-9(3)8(2)11-10(12)4/h5-6H,7H2,1-4H3/q+1
InChIKeyMLULZJLSVQVGOJ-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.33
Rot. Bonds2

About 1-but-2-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium

1-but-2-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium (PubChem CID 90686965) has the molecular formula C10H16NS+ and a molecular weight of 182.31 g/mol. Its IUPAC name is 1-but-2-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium.

Molecular Properties

Compound Name1-but-2-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium
PubChem CID90686965
Molecular FormulaC10H16NS+
Molecular Weight182.31 g/mol
Exact Mass182.10
IUPAC Name1-but-2-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium
SMILESCC=CC[s+]1c(C)nc(C)c1C
InChIInChI=1S/C10H16NS/c1-5-6-7-12-9(3)8(2)11-10(12)4/h5-6H,7H2,1-4H3/q+1
InChIKeyMLULZJLSVQVGOJ-UHFFFAOYSA-N
XLogP3.33
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(4E)-4-[(Z)-but-2-enylidene]-2-methyl-1,3-thiazole
CID 88886489
(4E)-2-methyl-4-[(2Z)-penta-2,4-dienylidene]-1,3-thiazole
CID 88886499
2,4,5-Trimethyl-1-propyl-1,3-thiazol-1-ium
CID 90898073
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
Ethane;2-methyl-4-methylidene-1,3-thiazole
CID 123577981
ethyl 3-methyl-N-prop-1-en-2-ylbut-2-enimidothioate
CID 123678324
[(Z)-prop-1-enyl] N-[(Z)-but-2-en-2-yl]ethanimidothioate
CID 138539262
ethane;(4E,5E)-4-ethylidene-2-methyl-5-prop-2-enylidene-1,3-thiazole
CID 141958912
2,4-dimethyl-6H-1,3-thiazine
CID 142168975

Frequently Asked Questions

What is the IUPAC name of 1-but-2-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium?
The IUPAC name of 1-but-2-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium (CID 90686965) is 1-but-2-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium.
What is the SMILES notation for 1-but-2-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium?
The canonical SMILES for 1-but-2-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium is CC=CC[s+]1c(C)nc(C)c1C.
What is the InChIKey of 1-but-2-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium?
The InChIKey is MLULZJLSVQVGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16NS/c1-5-6-7-12-9(3)8(2)11-10(12)4/h5-6H,7H2,1-4H3/q+1.
What are the key properties of 1-but-2-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium?
1-but-2-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium has a molecular weight of 182.31 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-2,4,5-trimethyl-1,3-thiazol-1-ium is sourced from PubChem (CID 90686965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).