2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole

C14H18BrNS — CID 104632497

IUPAC2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole
SMILESCC(C)C(C)(CBr)Cc1nc2ccccc2s1
InChIInChI=1S/C14H18BrNS/c1-10(2)14(3,9-15)8-13-16-11-6-4-5-7-12(11)17-13/h4-7,10H,8-9H2,1-3H3
InChIKeyQFSSPIJBVPRNEX-UHFFFAOYSA-N
MW312.28 g/mol
LogP4.90
Rot. Bonds4

About 2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole

2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole (PubChem CID 104632497) has the molecular formula C14H18BrNS and a molecular weight of 312.28 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole
PubChem CID104632497
Molecular FormulaC14H18BrNS
Molecular Weight312.28 g/mol
Exact Mass311.03
IUPAC Name2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole
SMILESCC(C)C(C)(CBr)Cc1nc2ccccc2s1
InChIInChI=1S/C14H18BrNS/c1-10(2)14(3,9-15)8-13-16-11-6-4-5-7-12(11)17-13/h4-7,10H,8-9H2,1-3H3
InChIKeyQFSSPIJBVPRNEX-UHFFFAOYSA-N
XLogP4.90
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 54.90
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

2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole
CID 104632449
2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1,3-benzothiazole
CID 104632521
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile
CID 104632298
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal
CID 130698450
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
2-(4-bromo-3-methylbutyl)-1,3-benzothiazole
CID 79818549
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol
CID 79818750
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
2-[2-(bromomethyl)-4-methylpentyl]-1,3-benzothiazole
CID 104632450
1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine
CID 79819169

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole (CID 104632497) is 2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole is CC(C)C(C)(CBr)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole?
The InChIKey is QFSSPIJBVPRNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNS/c1-10(2)14(3,9-15)8-13-16-11-6-4-5-7-12(11)17-13/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole?
2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole has a molecular weight of 312.28 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole is sourced from PubChem (CID 104632497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).