1-(2-oxo-3,4-dihydro-1H-2λ4,1,3-benzothiadiazin-6-yl)hexan-1-one

C13H18N2O2S — CID 142261062

IUPAC1-(2-oxo-3,4-dihydro-1H-2λ4,1,3-benzothiadiazin-6-yl)hexan-1-one
SMILESCCCCCC(=O)c1ccc2c(c1)CNS(=O)N2
InChIInChI=1S/C13H18N2O2S/c1-2-3-4-5-13(16)10-6-7-12-11(8-10)9-14-18(17)15-12/h6-8,14-15H,2-5,9H2,1H3
InChIKeyXOVJUDJOQCZFRD-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.54
Rot. Bonds5

About 1-(2-oxo-3,4-dihydro-1H-2λ4,1,3-benzothiadiazin-6-yl)hexan-1-one

1-(2-oxo-3,4-dihydro-1H-2λ4,1,3-benzothiadiazin-6-yl)hexan-1-one (PubChem CID 142261062) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-(2-oxo-3,4-dihydro-1H-2λ4,1,3-benzothiadiazin-6-yl)hexan-1-one.

Molecular Properties

Compound Name1-(2-oxo-3,4-dihydro-1H-2λ4,1,3-benzothiadiazin-6-yl)hexan-1-one
PubChem CID142261062
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-(2-oxo-3,4-dihydro-1H-2λ4,1,3-benzothiadiazin-6-yl)hexan-1-one
SMILESCCCCCC(=O)c1ccc2c(c1)CNS(=O)N2
InChIInChI=1S/C13H18N2O2S/c1-2-3-4-5-13(16)10-6-7-12-11(8-10)9-14-18(17)15-12/h6-8,14-15H,2-5,9H2,1H3
InChIKeyXOVJUDJOQCZFRD-UHFFFAOYSA-N
XLogP2.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 39163742
1-(5,6,7,8-tetrahydronaphthalen-2-yl)nonan-1-one
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1-(1,3-dihydro-2-benzofuran-5-yl)hexan-1-one
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1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(6-methoxynaphthalen-2-yl)tetradecan-1-one
CID 608289
1-(2,3-dihydro-1-benzofuran-5-yl)undecan-1-one
CID 102469747
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
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CID 68907241

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-3,4-dihydro-1H-2λ4,1,3-benzothiadiazin-6-yl)hexan-1-one?
The IUPAC name of 1-(2-oxo-3,4-dihydro-1H-2λ4,1,3-benzothiadiazin-6-yl)hexan-1-one (CID 142261062) is 1-(2-oxo-3,4-dihydro-1H-2λ4,1,3-benzothiadiazin-6-yl)hexan-1-one.
What is the SMILES notation for 1-(2-oxo-3,4-dihydro-1H-2λ4,1,3-benzothiadiazin-6-yl)hexan-1-one?
The canonical SMILES for 1-(2-oxo-3,4-dihydro-1H-2λ4,1,3-benzothiadiazin-6-yl)hexan-1-one is CCCCCC(=O)c1ccc2c(c1)CNS(=O)N2.
What is the InChIKey of 1-(2-oxo-3,4-dihydro-1H-2λ4,1,3-benzothiadiazin-6-yl)hexan-1-one?
The InChIKey is XOVJUDJOQCZFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-2-3-4-5-13(16)10-6-7-12-11(8-10)9-14-18(17)15-12/h6-8,14-15H,2-5,9H2,1H3.
What are the key properties of 1-(2-oxo-3,4-dihydro-1H-2λ4,1,3-benzothiadiazin-6-yl)hexan-1-one?
1-(2-oxo-3,4-dihydro-1H-2λ4,1,3-benzothiadiazin-6-yl)hexan-1-one has a molecular weight of 266.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-3,4-dihydro-1H-2λ4,1,3-benzothiadiazin-6-yl)hexan-1-one is sourced from PubChem (CID 142261062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).