5-[2-(chloromethyl)-2-methylbut-3-enyl]-1,3-thiazole

C9H12ClNS — CID 102641990

IUPAC5-[2-(chloromethyl)-2-methylbut-3-enyl]-1,3-thiazole
SMILESC=CC(C)(CCl)Cc1cncs1
InChIInChI=1S/C9H12ClNS/c1-3-9(2,6-10)4-8-5-11-7-12-8/h3,5,7H,1,4,6H2,2H3
InChIKeyRQBYROWEWKJYIF-UHFFFAOYSA-N
MW201.72 g/mol
LogP3.12
Rot. Bonds4

About 5-[2-(chloromethyl)-2-methylbut-3-enyl]-1,3-thiazole

5-[2-(chloromethyl)-2-methylbut-3-enyl]-1,3-thiazole (PubChem CID 102641990) has the molecular formula C9H12ClNS and a molecular weight of 201.72 g/mol. Its IUPAC name is 5-[2-(chloromethyl)-2-methylbut-3-enyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[2-(chloromethyl)-2-methylbut-3-enyl]-1,3-thiazole
PubChem CID102641990
Molecular FormulaC9H12ClNS
Molecular Weight201.72 g/mol
Exact Mass201.04
IUPAC Name5-[2-(chloromethyl)-2-methylbut-3-enyl]-1,3-thiazole
SMILESC=CC(C)(CCl)Cc1cncs1
InChIInChI=1S/C9H12ClNS/c1-3-9(2,6-10)4-8-5-11-7-12-8/h3,5,7H,1,4,6H2,2H3
InChIKeyRQBYROWEWKJYIF-UHFFFAOYSA-N
XLogP3.12
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.72
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2,2-Dimethylpropyl)-2-fluoro-1,3-thiazole
CID 59623658
5-(3,3-Dimethylbutan-2-yl)-2-fluoro-1,3-thiazole
CID 59623676
5-(3-Chlorobutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole
CID 106784066
5-(3-Chlorobutyl)-2-(trifluoromethyl)-1,3-thiazole
CID 106784217
5-(3-Chloro-4-methylpentyl)-2-(trifluoromethyl)-1,3-thiazole
CID 106784223
5-(3-Chloro-4,4-dimethylpentyl)-2-(trifluoromethyl)-1,3-thiazole
CID 106784225
5-(3-Chloro-2-methylpropyl)-2-(trifluoromethyl)-1,3-thiazole
CID 106784236
5-(4-Chloropentan-2-yl)-2-(trifluoromethyl)-1,3-thiazole
CID 106784238
5-(4-Chloro-2-methylpentan-2-yl)-2-(trifluoromethyl)-1,3-thiazole
CID 106784240
5-(3-Chloro-1-methylcyclopentyl)-2-(trifluoromethyl)-1,3-thiazole
CID 106784249
5-(1-Chloro-2-methylpropyl)-2-(trifluoromethyl)-1,3-thiazole
CID 126973876
5-(2-Methylpropyl)-1,3-thiazole
CID 21062115

Frequently Asked Questions

What is the IUPAC name of 5-[2-(chloromethyl)-2-methylbut-3-enyl]-1,3-thiazole?
The IUPAC name of 5-[2-(chloromethyl)-2-methylbut-3-enyl]-1,3-thiazole (CID 102641990) is 5-[2-(chloromethyl)-2-methylbut-3-enyl]-1,3-thiazole.
What is the SMILES notation for 5-[2-(chloromethyl)-2-methylbut-3-enyl]-1,3-thiazole?
The canonical SMILES for 5-[2-(chloromethyl)-2-methylbut-3-enyl]-1,3-thiazole is C=CC(C)(CCl)Cc1cncs1.
What is the InChIKey of 5-[2-(chloromethyl)-2-methylbut-3-enyl]-1,3-thiazole?
The InChIKey is RQBYROWEWKJYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNS/c1-3-9(2,6-10)4-8-5-11-7-12-8/h3,5,7H,1,4,6H2,2H3.
What are the key properties of 5-[2-(chloromethyl)-2-methylbut-3-enyl]-1,3-thiazole?
5-[2-(chloromethyl)-2-methylbut-3-enyl]-1,3-thiazole has a molecular weight of 201.72 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)-2-methylbut-3-enyl]-1,3-thiazole is sourced from PubChem (CID 102641990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).