7-bromo-3,3-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-2-one

C10H10BrNO3S — CID 115095203

IUPAC7-bromo-3,3-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-2-one
SMILESCC1(C)Nc2ccc(Br)cc2S(=O)(=O)C1=O
InChIInChI=1S/C10H10BrNO3S/c1-10(2)9(13)16(14,15)8-5-6(11)3-4-7(8)12-10/h3-5,12H,1-2H3
InChIKeyCHMHURLKROZZMG-UHFFFAOYSA-N
MW304.17 g/mol
LogP1.95
Rot. Bonds

About 7-bromo-3,3-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-2-one

7-bromo-3,3-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-2-one (PubChem CID 115095203) has the molecular formula C10H10BrNO3S and a molecular weight of 304.17 g/mol. Its IUPAC name is 7-bromo-3,3-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-2-one.

Molecular Properties

Compound Name7-bromo-3,3-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-2-one
PubChem CID115095203
Molecular FormulaC10H10BrNO3S
Molecular Weight304.17 g/mol
Exact Mass302.96
IUPAC Name7-bromo-3,3-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-2-one
SMILESCC1(C)Nc2ccc(Br)cc2S(=O)(=O)C1=O
InChIInChI=1S/C10H10BrNO3S/c1-10(2)9(13)16(14,15)8-5-6(11)3-4-7(8)12-10/h3-5,12H,1-2H3
InChIKeyCHMHURLKROZZMG-UHFFFAOYSA-N
XLogP1.95
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-3,3-dimethyl-1,1-dioxo-2,5-dihydro-1λ6,5-benzothiazepin-4-one
CID 115098522
7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine;hydrate
CID 135845295
6-bromo-1,1-dioxo-1,2-benzothiazol-3-one
CID 160835942
8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one
CID 115098995
3-bromo-9,9-dimethylthioxanthene 10,10-dioxide
CID 130402552
7-bromo-3-propyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 56693230
7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84646372
2,7-dibromo-9,9-dimethyl-10H-acridine
CID 67414167
8-bromo-4,4-dimethyl-3,5-dihydro-2H-1λ6,2-benzothiazepine 1,1-dioxide
CID 135135600
2-(7-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid
CID 84646452
methyl 6-bromo-3,3-dimethyl-2-oxo-4H-quinoxaline-1-carboxylate
CID 175389736
6-bromo-2,2-dimethyl-3,4-dihydro-1H-quinoline
CID 18620064

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,3-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-2-one?
The IUPAC name of 7-bromo-3,3-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-2-one (CID 115095203) is 7-bromo-3,3-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-2-one.
What is the SMILES notation for 7-bromo-3,3-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-2-one?
The canonical SMILES for 7-bromo-3,3-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-2-one is CC1(C)Nc2ccc(Br)cc2S(=O)(=O)C1=O.
What is the InChIKey of 7-bromo-3,3-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-2-one?
The InChIKey is CHMHURLKROZZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3S/c1-10(2)9(13)16(14,15)8-5-6(11)3-4-7(8)12-10/h3-5,12H,1-2H3.
What are the key properties of 7-bromo-3,3-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-2-one?
7-bromo-3,3-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-2-one has a molecular weight of 304.17 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,3-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-2-one is sourced from PubChem (CID 115095203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).