1,3-benzothiazole;1-chloropentane;hydrofluoride

C12H17ClFNS — CID 175535097

IUPAC1,3-benzothiazole;1-chloropentane;hydrofluoride
SMILESCCCCCCl.F.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C5H11Cl.FH/c1-2-4-7-6(3-1)8-5-9-7;1-2-3-4-5-6;/h1-5H;2-5H2,1H3;1H
InChIKeyDFTXZLXTBHHDGU-UHFFFAOYSA-N
MW261.79 g/mol
LogP4.86
Rot. Bonds3

About 1,3-benzothiazole;1-chloropentane;hydrofluoride

1,3-benzothiazole;1-chloropentane;hydrofluoride (PubChem CID 175535097) has the molecular formula C12H17ClFNS and a molecular weight of 261.79 g/mol. Its IUPAC name is 1,3-benzothiazole;1-chloropentane;hydrofluoride.

Molecular Properties

Compound Name1,3-benzothiazole;1-chloropentane;hydrofluoride
PubChem CID175535097
Molecular FormulaC12H17ClFNS
Molecular Weight261.79 g/mol
Exact Mass261.08
IUPAC Name1,3-benzothiazole;1-chloropentane;hydrofluoride
SMILESCCCCCCl.F.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C5H11Cl.FH/c1-2-4-7-6(3-1)8-5-9-7;1-2-3-4-5-6;/h1-5H;2-5H2,1H3;1H
InChIKeyDFTXZLXTBHHDGU-UHFFFAOYSA-N
XLogP4.86
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.79
LogP ≤ 54.86
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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Related Compounds

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octakis(1,3-benzothiazole);sulfane
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1,3-benzothiazole;trihydrochloride
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azane;1,3-benzothiazole
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1,3-benzothiazole;zinc
CID 66588590
1,3-benzothiazole;thiohydroxylamine
CID 174771488
1,3-benzothiazole;propane-2-thiol
CID 175220020
benzene;1,3-benzothiazole;cyclohexane
CID 158485406
tricalcium;1,3-benzothiazole;diphosphate
CID 175746475
1,3-benzothiazole;2-sulfanylethanol
CID 175101345
1,3-benzothiazole;sulfane;tri(propan-2-yloxy)-propylsilane
CID 21480029

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;1-chloropentane;hydrofluoride?
The IUPAC name of 1,3-benzothiazole;1-chloropentane;hydrofluoride (CID 175535097) is 1,3-benzothiazole;1-chloropentane;hydrofluoride.
What is the SMILES notation for 1,3-benzothiazole;1-chloropentane;hydrofluoride?
The canonical SMILES for 1,3-benzothiazole;1-chloropentane;hydrofluoride is CCCCCCl.F.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;1-chloropentane;hydrofluoride?
The InChIKey is DFTXZLXTBHHDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.C5H11Cl.FH/c1-2-4-7-6(3-1)8-5-9-7;1-2-3-4-5-6;/h1-5H;2-5H2,1H3;1H.
What are the key properties of 1,3-benzothiazole;1-chloropentane;hydrofluoride?
1,3-benzothiazole;1-chloropentane;hydrofluoride has a molecular weight of 261.79 g/mol, XLogP of 4.86, 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-chloropentane;hydrofluoride is sourced from PubChem (CID 175535097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).