2-(4-bromo-3-methylbutyl)-1,3-benzothiazole

C12H14BrNS — CID 79818549

IUPAC2-(4-bromo-3-methylbutyl)-1,3-benzothiazole
SMILESCC(CBr)CCc1nc2ccccc2s1
InChIInChI=1S/C12H14BrNS/c1-9(8-13)6-7-12-14-10-4-2-3-5-11(10)15-12/h2-5,9H,6-8H2,1H3
InChIKeyVBWGNJQNKWRXDF-UHFFFAOYSA-N
MW284.22 g/mol
LogP4.26
Rot. Bonds4

About 2-(4-bromo-3-methylbutyl)-1,3-benzothiazole

2-(4-bromo-3-methylbutyl)-1,3-benzothiazole (PubChem CID 79818549) has the molecular formula C12H14BrNS and a molecular weight of 284.22 g/mol. Its IUPAC name is 2-(4-bromo-3-methylbutyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-bromo-3-methylbutyl)-1,3-benzothiazole
PubChem CID79818549
Molecular FormulaC12H14BrNS
Molecular Weight284.22 g/mol
Exact Mass283.00
IUPAC Name2-(4-bromo-3-methylbutyl)-1,3-benzothiazole
SMILESCC(CBr)CCc1nc2ccccc2s1
InChIInChI=1S/C12H14BrNS/c1-9(8-13)6-7-12-14-10-4-2-3-5-11(10)15-12/h2-5,9H,6-8H2,1H3
InChIKeyVBWGNJQNKWRXDF-UHFFFAOYSA-N
XLogP4.26
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 54.26
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

1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol
CID 104631696
4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid
CID 69373746
6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine
CID 79818307
2-[2-(bromomethyl)-4-methylpentyl]-1,3-benzothiazole
CID 104632450
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
5-(1,3-benzothiazol-2-yl)-N-ethylpentan-2-amine
CID 79818955
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
perchloric acid;2-propyl-1,3-benzothiazole
CID 158890819
N-(1,3-benzothiazol-2-ylmethyl)-N-(2-bromoethyl)propan-2-amine
CID 104632043
2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole
CID 104632497
2-(4,4-dimethylpentyl)-1,3-benzothiazole
CID 129255452
N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methylheptan-3-amine
CID 43094200

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylbutyl)-1,3-benzothiazole?
The IUPAC name of 2-(4-bromo-3-methylbutyl)-1,3-benzothiazole (CID 79818549) is 2-(4-bromo-3-methylbutyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(4-bromo-3-methylbutyl)-1,3-benzothiazole?
The canonical SMILES for 2-(4-bromo-3-methylbutyl)-1,3-benzothiazole is CC(CBr)CCc1nc2ccccc2s1.
What is the InChIKey of 2-(4-bromo-3-methylbutyl)-1,3-benzothiazole?
The InChIKey is VBWGNJQNKWRXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNS/c1-9(8-13)6-7-12-14-10-4-2-3-5-11(10)15-12/h2-5,9H,6-8H2,1H3.
What are the key properties of 2-(4-bromo-3-methylbutyl)-1,3-benzothiazole?
2-(4-bromo-3-methylbutyl)-1,3-benzothiazole has a molecular weight of 284.22 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylbutyl)-1,3-benzothiazole is sourced from PubChem (CID 79818549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).