2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexan-1-one

C15H16N2O2S — CID 57023986

IUPAC2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(C(=O)c2cccc3nnsc23)C(=O)C1
InChIInChI=1S/C15H16N2O2S/c1-15(2)7-6-9(12(18)8-15)13(19)10-4-3-5-11-14(10)20-17-16-11/h3-5,9H,6-8H2,1-2H3
InChIKeyJUBFWDYSHDRREZ-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.27
Rot. Bonds2

About 2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexan-1-one

2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexan-1-one (PubChem CID 57023986) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexan-1-one
PubChem CID57023986
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(C(=O)c2cccc3nnsc23)C(=O)C1
InChIInChI=1S/C15H16N2O2S/c1-15(2)7-6-9(12(18)8-15)13(19)10-4-3-5-11-14(10)20-17-16-11/h3-5,9H,6-8H2,1-2H3
InChIKeyJUBFWDYSHDRREZ-UHFFFAOYSA-N
XLogP3.27
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexan-1-one (CID 57023986) is 2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexan-1-one is CC1(C)CCC(C(=O)c2cccc3nnsc23)C(=O)C1.
What is the InChIKey of 2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexan-1-one?
The InChIKey is JUBFWDYSHDRREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-15(2)7-6-9(12(18)8-15)13(19)10-4-3-5-11-14(10)20-17-16-11/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexan-1-one?
2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexan-1-one has a molecular weight of 288.37 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 57023986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).