6-bromo-2-tert-butyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide

C12H16BrNO2S — CID 84645688

IUPAC6-bromo-2-tert-butyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
SMILESCC(C)(C)C1CNc2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C12H16BrNO2S/c1-12(2,3)11-7-14-9-6-8(13)4-5-10(9)17(11,15)16/h4-6,11,14H,7H2,1-3H3
InChIKeyVQNPXBZSXNLJCE-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.06
Rot. Bonds

About 6-bromo-2-tert-butyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide

6-bromo-2-tert-butyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide (PubChem CID 84645688) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
PubChem CID84645688
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name6-bromo-2-tert-butyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
SMILESCC(C)(C)C1CNc2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C12H16BrNO2S/c1-12(2,3)11-7-14-9-6-8(13)4-5-10(9)17(11,15)16/h4-6,11,14H,7H2,1-3H3
InChIKeyVQNPXBZSXNLJCE-UHFFFAOYSA-N
XLogP3.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid
CID 84645795
8-bromo-3-tert-butyl-7-chloro-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 174207247
8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 70654802
(3S)-8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 70654800
(2S)-6-bromo-2-methyl-3,4-dihydro-2H-1,4-benzothiazine
CID 99716164
8-bromo-3-methyl-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 84728011
3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid
CID 117202167
(6-bromo-2,3-dihydro-1H-indol-3-yl)methanamine
CID 82276709
8-bromo-1,3-dihydro-1-benzazepin-2-one
CID 141349793
(3R)-5-bromo-3-ethyl-2,3-dihydro-1H-indole
CID 95430883
(4R)-8-bromo-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide
CID 129025140
7-bromo-4-ethyl-3-methyl-2,3-dihydro-1H-quinoxaline
CID 115095634

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
The IUPAC name of 6-bromo-2-tert-butyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide (CID 84645688) is 6-bromo-2-tert-butyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide.
What is the SMILES notation for 6-bromo-2-tert-butyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
The canonical SMILES for 6-bromo-2-tert-butyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide is CC(C)(C)C1CNc2cc(Br)ccc2S1(=O)=O.
What is the InChIKey of 6-bromo-2-tert-butyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
The InChIKey is VQNPXBZSXNLJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-12(2,3)11-7-14-9-6-8(13)4-5-10(9)17(11,15)16/h4-6,11,14H,7H2,1-3H3.
What are the key properties of 6-bromo-2-tert-butyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
6-bromo-2-tert-butyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide has a molecular weight of 318.24 g/mol, XLogP of 3.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide is sourced from PubChem (CID 84645688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).