1,2,3-benzothiadiazol-7-yl(cyclohexyl)methanone

C13H14N2OS — CID 151821053

IUPAC1,2,3-benzothiadiazol-7-yl(cyclohexyl)methanone
SMILESO=C(c1cccc2nnsc12)C1CCCCC1
InChIInChI=1S/C13H14N2OS/c16-12(9-5-2-1-3-6-9)10-7-4-8-11-13(10)17-15-14-11/h4,7-9H,1-3,5-6H2
InChIKeySCQGFMYRDRGJBG-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.45
Rot. Bonds2

About 1,2,3-benzothiadiazol-7-yl(cyclohexyl)methanone

1,2,3-benzothiadiazol-7-yl(cyclohexyl)methanone (PubChem CID 151821053) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 1,2,3-benzothiadiazol-7-yl(cyclohexyl)methanone.

Molecular Properties

Compound Name1,2,3-benzothiadiazol-7-yl(cyclohexyl)methanone
PubChem CID151821053
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name1,2,3-benzothiadiazol-7-yl(cyclohexyl)methanone
SMILESO=C(c1cccc2nnsc12)C1CCCCC1
InChIInChI=1S/C13H14N2OS/c16-12(9-5-2-1-3-6-9)10-7-4-8-11-13(10)17-15-14-11/h4,7-9H,1-3,5-6H2
InChIKeySCQGFMYRDRGJBG-UHFFFAOYSA-N
XLogP3.45
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzothiadiazol-7-yl(cyclohexyl)methanone?
The IUPAC name of 1,2,3-benzothiadiazol-7-yl(cyclohexyl)methanone (CID 151821053) is 1,2,3-benzothiadiazol-7-yl(cyclohexyl)methanone.
What is the SMILES notation for 1,2,3-benzothiadiazol-7-yl(cyclohexyl)methanone?
The canonical SMILES for 1,2,3-benzothiadiazol-7-yl(cyclohexyl)methanone is O=C(c1cccc2nnsc12)C1CCCCC1.
What is the InChIKey of 1,2,3-benzothiadiazol-7-yl(cyclohexyl)methanone?
The InChIKey is SCQGFMYRDRGJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c16-12(9-5-2-1-3-6-9)10-7-4-8-11-13(10)17-15-14-11/h4,7-9H,1-3,5-6H2.
What are the key properties of 1,2,3-benzothiadiazol-7-yl(cyclohexyl)methanone?
1,2,3-benzothiadiazol-7-yl(cyclohexyl)methanone has a molecular weight of 246.33 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzothiadiazol-7-yl(cyclohexyl)methanone is sourced from PubChem (CID 151821053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).