6-(4-bromobutoxy)-3-methyl-1,2-benzothiazole

C12H14BrNOS — CID 22313920

IUPAC6-(4-bromobutoxy)-3-methyl-1,2-benzothiazole
SMILESCc1nsc2cc(OCCCCBr)ccc12
InChIInChI=1S/C12H14BrNOS/c1-9-11-5-4-10(8-12(11)16-14-9)15-7-3-2-6-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyVKVMHXSFBUDOKC-UHFFFAOYSA-N
MW300.22 g/mol
LogP4.16
Rot. Bonds5

About 6-(4-bromobutoxy)-3-methyl-1,2-benzothiazole

6-(4-bromobutoxy)-3-methyl-1,2-benzothiazole (PubChem CID 22313920) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is 6-(4-bromobutoxy)-3-methyl-1,2-benzothiazole.

Molecular Properties

Compound Name6-(4-bromobutoxy)-3-methyl-1,2-benzothiazole
PubChem CID22313920
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name6-(4-bromobutoxy)-3-methyl-1,2-benzothiazole
SMILESCc1nsc2cc(OCCCCBr)ccc12
InChIInChI=1S/C12H14BrNOS/c1-9-11-5-4-10(8-12(11)16-14-9)15-7-3-2-6-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyVKVMHXSFBUDOKC-UHFFFAOYSA-N
XLogP4.16
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(6-{[3-(4-Bromophenyl)-1,2-Benzisothiazol-6-Yl]Oxy}Hexyl)-N-Methylprop-2-En-1-Amine
CID 445992
N-allyl-4-(3-(4-bromophenyl)benzo[d]isothiazol-6-yloxy)-N-methylbutan-1-amine
CID 22314173
3-Octoxy-1,2-benzothiazole
CID 57398501
1,2-Benzisothiazole, 3-ethoxy-
CID 592150
3-Methoxy-6-(oxiranylmethoxy)-1,2-benzisothiazole
CID 198771
5-Methoxy-3-methylbenzo[d]isothiazole
CID 12607085
3-(4-Methoxyphenyl)-1,2-benzothiazole
CID 102173718
6-Methoxy-3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazole
CID 22313952
6-(4-Bromo-butoxy)-3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazole
CID 22314024
6-(4-Bromo-butoxy)-3-(4-fluoro-phenyl)-benzo[d]isothiazole
CID 22314175
3-Methyl-6-(trifluoromethoxy)-1,2-benzothiazole
CID 177219401
3-Butoxy-1,2-benzisothiazole
CID 591887

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromobutoxy)-3-methyl-1,2-benzothiazole?
The IUPAC name of 6-(4-bromobutoxy)-3-methyl-1,2-benzothiazole (CID 22313920) is 6-(4-bromobutoxy)-3-methyl-1,2-benzothiazole.
What is the SMILES notation for 6-(4-bromobutoxy)-3-methyl-1,2-benzothiazole?
The canonical SMILES for 6-(4-bromobutoxy)-3-methyl-1,2-benzothiazole is Cc1nsc2cc(OCCCCBr)ccc12.
What is the InChIKey of 6-(4-bromobutoxy)-3-methyl-1,2-benzothiazole?
The InChIKey is VKVMHXSFBUDOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c1-9-11-5-4-10(8-12(11)16-14-9)15-7-3-2-6-13/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 6-(4-bromobutoxy)-3-methyl-1,2-benzothiazole?
6-(4-bromobutoxy)-3-methyl-1,2-benzothiazole has a molecular weight of 300.22 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromobutoxy)-3-methyl-1,2-benzothiazole is sourced from PubChem (CID 22313920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).