1,3-benzothiazole;1-bromopentane

C12H16BrNS — CID 174559857

IUPAC1,3-benzothiazole;1-bromopentane
SMILESCCCCCBr.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C5H11Br/c1-2-4-7-6(3-1)8-5-9-7;1-2-3-4-5-6/h1-5H;2-5H2,1H3
InChIKeyUDOZFJUZFDEAFD-UHFFFAOYSA-N
MW286.24 g/mol
LogP4.87
Rot. Bonds3

About 1,3-benzothiazole;1-bromopentane

1,3-benzothiazole;1-bromopentane (PubChem CID 174559857) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is 1,3-benzothiazole;1-bromopentane.

Molecular Properties

Compound Name1,3-benzothiazole;1-bromopentane
PubChem CID174559857
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC Name1,3-benzothiazole;1-bromopentane
SMILESCCCCCBr.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C5H11Br/c1-2-4-7-6(3-1)8-5-9-7;1-2-3-4-5-6/h1-5H;2-5H2,1H3
InChIKeyUDOZFJUZFDEAFD-UHFFFAOYSA-N
XLogP4.87
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;1-bromopentane?
The IUPAC name of 1,3-benzothiazole;1-bromopentane (CID 174559857) is 1,3-benzothiazole;1-bromopentane.
What is the SMILES notation for 1,3-benzothiazole;1-bromopentane?
The canonical SMILES for 1,3-benzothiazole;1-bromopentane is CCCCCBr.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;1-bromopentane?
The InChIKey is UDOZFJUZFDEAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.C5H11Br/c1-2-4-7-6(3-1)8-5-9-7;1-2-3-4-5-6/h1-5H;2-5H2,1H3.
What are the key properties of 1,3-benzothiazole;1-bromopentane?
1,3-benzothiazole;1-bromopentane has a molecular weight of 286.24 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;1-bromopentane is sourced from PubChem (CID 174559857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).