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61592-45-8 molecular structure
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1-methyl-3-(propan-2-yl)-3,4-dihydro-1H-2λ6,1,3-benzothiadiazine-2,2,4-trione

ChemBase ID: 158787
Molecular Formular: C11H14N2O3S
Molecular Mass: 254.30546
Monoisotopic Mass: 254.07251332
SMILES and InChIs

SMILES:
CC(C)N1C(=O)c2ccccc2N(S1(=O)=O)C
Canonical SMILES:
CC(N1C(=O)c2ccccc2N(S1(=O)=O)C)C
InChI:
InChI=1S/C11H14N2O3S/c1-8(2)13-11(14)9-6-4-5-7-10(9)12(3)17(13,15)16/h4-8H,1-3H3
InChIKey:
XFTQFXBQDVWOCY-UHFFFAOYSA-N

Cite this record

CBID:158787 http://www.chembase.cn/molecule-158787.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-3-(propan-2-yl)-3,4-dihydro-1H-2λ6,1,3-benzothiadiazine-2,2,4-trione
IUPAC Traditional name
3-isopropyl-1-methyl-2λ6,1,3-benzothiadiazine-2,2,4-trione
Synonyms
N-Methylbentazon
Bentazon methyl derivative
噻草平甲基衍生物
CAS Number
61592-45-8
MDL Number
MFCD00152260
PubChem SID
24899126
162252922
PubChem CID
611316

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
PS1112 external link Add to cart Please log in.
Data Source Data ID
PubChem 611316 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9806026  LogD (pH = 7.4) 0.9806026 
Log P 0.9806026  Molar Refractivity 64.6551 cm3
Polarizability 25.15505 Å3 Polar Surface Area 57.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
DK9900000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Grade
analytical standard expand Show data source
Packaging
ampule of 50 mg expand Show data source
Empirical Formula (Hill Notation)
C11H14N2O3S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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