4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methyl-1,3-thiazole

C10H14ClNS — CID 79334014

IUPAC4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C=C(CCl)C(C)C)cs1
InChIInChI=1S/C10H14ClNS/c1-7(2)9(5-11)4-10-6-13-8(3)12-10/h4,6-7H,5H2,1-3H3
InChIKeyQDBUDDAWQCWOKC-UHFFFAOYSA-N
MW215.75 g/mol
LogP3.73
Rot. Bonds3

About 4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methyl-1,3-thiazole

4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methyl-1,3-thiazole (PubChem CID 79334014) has the molecular formula C10H14ClNS and a molecular weight of 215.75 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methyl-1,3-thiazole
PubChem CID79334014
Molecular FormulaC10H14ClNS
Molecular Weight215.75 g/mol
Exact Mass215.05
IUPAC Name4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C=C(CCl)C(C)C)cs1
InChIInChI=1S/C10H14ClNS/c1-7(2)9(5-11)4-10-6-13-8(3)12-10/h4,6-7H,5H2,1-3H3
InChIKeyQDBUDDAWQCWOKC-UHFFFAOYSA-N
XLogP3.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.75
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methyl-1,3-thiazole (CID 79334014) is 4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methyl-1,3-thiazole is Cc1nc(C=C(CCl)C(C)C)cs1.
What is the InChIKey of 4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methyl-1,3-thiazole?
The InChIKey is QDBUDDAWQCWOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNS/c1-7(2)9(5-11)4-10-6-13-8(3)12-10/h4,6-7H,5H2,1-3H3.
What are the key properties of 4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methyl-1,3-thiazole?
4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methyl-1,3-thiazole has a molecular weight of 215.75 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 79334014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).