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1114597-89-5 molecular structure
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4-amino-2-methyl-2H,3H,4H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-1,1-dione

ChemBase ID: 34270
Molecular Formular: C7H10N2O2S2
Molecular Mass: 218.2965
Monoisotopic Mass: 218.01836957
SMILES and InChIs

SMILES:
S1(=O)(=O)c2c(C(CN1C)N)scc2
Canonical SMILES:
NC1CN(C)S(=O)(=O)c2c1scc2
InChI:
InChI=1S/C7H10N2O2S2/c1-9-4-5(8)7-6(2-3-12-7)13(9,10)11/h2-3,5H,4,8H2,1H3
InChIKey:
GRULYHJHDYQEGQ-UHFFFAOYSA-N

Cite this record

CBID:34270 http://www.chembase.cn/molecule-34270.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-2-methyl-2H,3H,4H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-1,1-dione
4-amino-2-methyl-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazine-1,1-dione
IUPAC Traditional name
4-amino-2-methyl-3H,4H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-1,1-dione
4-amino-2-methyl-3H,4H-1λ6-thieno[2,3-e][1,2]thiazine-1,1-dione
Synonyms
2-Methyl-3,4-dihydro-2H-thieno[2,3-e][1,2]thiazin-4-amine 1,1-dioxide
CAS Number
1114597-89-5
MDL Number
MFCD12027043
PubChem SID
160997577
PubChem CID
25219453

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25219453 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8920107  LogD (pH = 7.4) -0.33164307 
Log P -0.046479348  Molar Refractivity 51.0738 cm3
Polarizability 20.684328 Å3 Polar Surface Area 63.4 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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