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

C11H18ClNS — CID 83141213

IUPAC4-[2-(chloromethyl)-3,3-dimethylbutyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CC(CCl)C(C)(C)C)cs1
InChIInChI=1S/C11H18ClNS/c1-8-13-10(7-14-8)5-9(6-12)11(2,3)4/h7,9H,5-6H2,1-4H3
InChIKeyMBQBQZFUOAYKGA-UHFFFAOYSA-N
MW231.79 g/mol
LogP3.90
Rot. Bonds3

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

4-[2-(chloromethyl)-3,3-dimethylbutyl]-2-methyl-1,3-thiazole (PubChem CID 83141213) has the molecular formula C11H18ClNS and a molecular weight of 231.79 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-3,3-dimethylbutyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(chloromethyl)-3,3-dimethylbutyl]-2-methyl-1,3-thiazole
PubChem CID83141213
Molecular FormulaC11H18ClNS
Molecular Weight231.79 g/mol
Exact Mass231.08
IUPAC Name4-[2-(chloromethyl)-3,3-dimethylbutyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CC(CCl)C(C)(C)C)cs1
InChIInChI=1S/C11H18ClNS/c1-8-13-10(7-14-8)5-9(6-12)11(2,3)4/h7,9H,5-6H2,1-4H3
InChIKeyMBQBQZFUOAYKGA-UHFFFAOYSA-N
XLogP3.90
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.79
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-2-methyl-1,3-thiazole;dihydrochloride
CID 133061330
1-chloro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine
CID 79245829
(2S)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine
CID 94607240
1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine
CID 62798804
1-(4-chlorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol
CID 62799150
[1,1,1-trifluoro-3-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]hydrazine
CID 105215784
3-(diethylamino)-3-methyl-1-(2-methyl-1,3-thiazol-4-yl)butan-2-ol
CID 79053668
N-ethyl-3,3-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-amine
CID 104997067
[3,3-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-yl]hydrazine
CID 105316246
1-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-2-amine
CID 104555115
2-(2-methyl-1,3-thiazol-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanol
CID 115811976
4-ethyl-2-methyl-1,3-thiazole;hydrochloride
CID 141419064

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-3,3-dimethylbutyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[2-(chloromethyl)-3,3-dimethylbutyl]-2-methyl-1,3-thiazole (CID 83141213) is 4-[2-(chloromethyl)-3,3-dimethylbutyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[2-(chloromethyl)-3,3-dimethylbutyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[2-(chloromethyl)-3,3-dimethylbutyl]-2-methyl-1,3-thiazole is Cc1nc(CC(CCl)C(C)(C)C)cs1.
What is the InChIKey of 4-[2-(chloromethyl)-3,3-dimethylbutyl]-2-methyl-1,3-thiazole?
The InChIKey is MBQBQZFUOAYKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNS/c1-8-13-10(7-14-8)5-9(6-12)11(2,3)4/h7,9H,5-6H2,1-4H3.
What are the key properties of 4-[2-(chloromethyl)-3,3-dimethylbutyl]-2-methyl-1,3-thiazole?
4-[2-(chloromethyl)-3,3-dimethylbutyl]-2-methyl-1,3-thiazole has a molecular weight of 231.79 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-3,3-dimethylbutyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 83141213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).