5-[2-(bromomethyl)butyl]-1,3-thiazole

C8H12BrNS — CID 112645329

IUPAC5-[2-(bromomethyl)butyl]-1,3-thiazole
SMILESCCC(CBr)Cc1cncs1
InChIInChI=1S/C8H12BrNS/c1-2-7(4-9)3-8-5-10-6-11-8/h5-7H,2-4H2,1H3
InChIKeyDJGVUUGILDIQDO-UHFFFAOYSA-N
MW234.16 g/mol
LogP3.11
Rot. Bonds4

About 5-[2-(bromomethyl)butyl]-1,3-thiazole

5-[2-(bromomethyl)butyl]-1,3-thiazole (PubChem CID 112645329) has the molecular formula C8H12BrNS and a molecular weight of 234.16 g/mol. Its IUPAC name is 5-[2-(bromomethyl)butyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)butyl]-1,3-thiazole
PubChem CID112645329
Molecular FormulaC8H12BrNS
Molecular Weight234.16 g/mol
Exact Mass232.99
IUPAC Name5-[2-(bromomethyl)butyl]-1,3-thiazole
SMILESCCC(CBr)Cc1cncs1
InChIInChI=1S/C8H12BrNS/c1-2-7(4-9)3-8-5-10-6-11-8/h5-7H,2-4H2,1H3
InChIKeyDJGVUUGILDIQDO-UHFFFAOYSA-N
XLogP3.11
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.16
LogP ≤ 53.11
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

5-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1,3-thiazole
CID 112645332
5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole
CID 112645336
1-(1,3-thiazol-5-yl)propan-2-amine
CID 60748054
N-ethyl-4-methyl-1-(1,3-thiazol-5-yl)hexan-2-amine
CID 105030464
N-ethyl-3-methyl-1-(1,3-thiazol-5-yl)pentan-2-amine
CID 112643040
1-(1,3-thiazol-5-yl)heptan-2-amine
CID 105030705
N-ethyl-3-methyl-4-(1,3-thiazol-5-yl)butan-1-amine
CID 112645544
3-ethyl-N-(1,3-thiazol-5-ylmethyl)pentan-2-amine
CID 63843497
ethane;5-(methoxymethyl)-1,3-thiazole
CID 144576341
N-methyl-2-[(4-methylphenyl)methyl]-3-(1,3-thiazol-5-yl)propan-1-amine
CID 112644019
3-methyl-N-propyl-4-(1,3-thiazol-5-yl)butan-1-amine
CID 112645545
5-(3-bromo-2-methyl-3-phenylpropyl)-1,3-thiazole
CID 104846594

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)butyl]-1,3-thiazole?
The IUPAC name of 5-[2-(bromomethyl)butyl]-1,3-thiazole (CID 112645329) is 5-[2-(bromomethyl)butyl]-1,3-thiazole.
What is the SMILES notation for 5-[2-(bromomethyl)butyl]-1,3-thiazole?
The canonical SMILES for 5-[2-(bromomethyl)butyl]-1,3-thiazole is CCC(CBr)Cc1cncs1.
What is the InChIKey of 5-[2-(bromomethyl)butyl]-1,3-thiazole?
The InChIKey is DJGVUUGILDIQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNS/c1-2-7(4-9)3-8-5-10-6-11-8/h5-7H,2-4H2,1H3.
What are the key properties of 5-[2-(bromomethyl)butyl]-1,3-thiazole?
5-[2-(bromomethyl)butyl]-1,3-thiazole has a molecular weight of 234.16 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)butyl]-1,3-thiazole is sourced from PubChem (CID 112645329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).