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3080-99-7 molecular structure
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3,4-dihydro-2H-1,4-benzothiazine

ChemBase ID: 16874
Molecular Formular: C8H9NS
Molecular Mass: 151.22876
Monoisotopic Mass: 151.04557029
SMILES and InChIs

SMILES:
N1c2c(SCC1)cccc2
Canonical SMILES:
C1CNc2c(S1)cccc2
InChI:
InChI=1S/C8H9NS/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9H,5-6H2
InChIKey:
YBBLSBDJIKMXNQ-UHFFFAOYSA-N

Cite this record

CBID:16874 http://www.chembase.cn/molecule-16874.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dihydro-2H-1,4-benzothiazine
IUPAC Traditional name
3,4-dihydro-2H-1,4-benzothiazine
Synonyms
3,4-dihydro-2H-1,4-benzothiazine
3,4-Dihydro-2H-benzo[1,4]thiazine
3,4-Dihydro-2H-benzo[1,4]thiazine hydrochloride
3,4-Dihydro-2H-1,4-benzothiazine
CAS Number
3080-99-7
MDL Number
MFCD01663283
MFCD04038593
PubChem SID
160980181
PubChem CID
151064

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6303296  LogD (pH = 7.4) 1.6428685 
Log P 1.6430308  Molar Refractivity 47.2449 cm3
Polarizability 17.477505 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
35 - 37°C expand Show data source
lms °C expand Show data source
Partition Coefficient
2.885 expand Show data source
Hydrophobicity(logP)
2.116 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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