cyclobutyl-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone

C13H15NO3S — CID 110713013

IUPACcyclobutyl-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone
SMILESO=C(C1CCC1)N1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H15NO3S/c15-13(10-4-3-5-10)14-8-9-18(16,17)12-7-2-1-6-11(12)14/h1-2,6-7,10H,3-5,8-9H2
InChIKeyKZNANUIEQVKWJL-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.61
Rot. Bonds1

About cyclobutyl-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone

cyclobutyl-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone (PubChem CID 110713013) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is cyclobutyl-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone.

Molecular Properties

Compound Namecyclobutyl-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone
PubChem CID110713013
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Namecyclobutyl-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone
SMILESO=C(C1CCC1)N1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H15NO3S/c15-13(10-4-3-5-10)14-8-9-18(16,17)12-7-2-1-6-11(12)14/h1-2,6-7,10H,3-5,8-9H2
InChIKeyKZNANUIEQVKWJL-UHFFFAOYSA-N
XLogP1.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-2H-quinolin-1-yl-(1,1-dioxothian-3-yl)methanone
CID 110857121
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 95235125
cyclobutyl-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone
CID 110876567
cyclopentyl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110712921
3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-4-carbonyl)-1H-pyridazin-6-one
CID 110742058
cyclopropyl-(5,5-dioxophenothiazin-10-yl)methanone
CID 66507618
cyclopropyl-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone
CID 110876555
cyclohexyl-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 104537371
(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cycloheptylmethanone
CID 114335609
cyclopropyl-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 104537354
5-(cyclohexanecarbonyl)-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one
CID 118740681
cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851401

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone?
The IUPAC name of cyclobutyl-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone (CID 110713013) is cyclobutyl-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone.
What is the SMILES notation for cyclobutyl-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone?
The canonical SMILES for cyclobutyl-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone is O=C(C1CCC1)N1CCS(=O)(=O)c2ccccc21.
What is the InChIKey of cyclobutyl-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone?
The InChIKey is KZNANUIEQVKWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-13(10-4-3-5-10)14-8-9-18(16,17)12-7-2-1-6-11(12)14/h1-2,6-7,10H,3-5,8-9H2.
What are the key properties of cyclobutyl-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone?
cyclobutyl-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone has a molecular weight of 265.33 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone is sourced from PubChem (CID 110713013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).