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52188-12-2 molecular structure
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2-(1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-yl)acetonitrile

ChemBase ID: 101013
Molecular Formular: C9H6N2O3S
Molecular Mass: 222.22054
Monoisotopic Mass: 222.00991306
SMILES and InChIs

SMILES:
S1(=O)(=O)N(C(=O)c2c1cccc2)CC#N
Canonical SMILES:
N#CCN1C(=O)c2c(S1(=O)=O)cccc2
InChI:
InChI=1S/C9H6N2O3S/c10-5-6-11-9(12)7-3-1-2-4-8(7)15(11,13)14/h1-4H,6H2
InChIKey:
XOOUGZKBOROESV-UHFFFAOYSA-N

Cite this record

CBID:101013 http://www.chembase.cn/molecule-101013.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-yl)acetonitrile
IUPAC Traditional name
2-(1,1,3-trioxo-1λ6,2-benzothiazol-2-yl)acetonitrile
Synonyms
2-(1,1,3-trioxo-2,3-dihydro-1H-1lambda~6~-benzo[d]isothiazol-2-yl)acetonitrile
(1,1,3-Trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-yl)-acetonitrile
CAS Number
52188-12-2
MDL Number
MFCD00117404
PubChem SID
162087086
PubChem CID
239728

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 239728 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.20842175  LogD (pH = 7.4) 0.20842175 
Log P 0.20842175  Molar Refractivity 52.3549 cm3
Polarizability 20.215319 Å3 Polar Surface Area 78.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.02 expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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