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7144-49-2 molecular structure
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2-methanesulfonyl-1,3-benzothiazole

ChemBase ID: 251944
Molecular Formular: C8H7NO2S2
Molecular Mass: 213.27668
Monoisotopic Mass: 212.99182047
SMILES and InChIs

SMILES:
c1(S(=O)(=O)C)nc2c(s1)cccc2
Canonical SMILES:
CS(=O)(=O)c1nc2c(s1)cccc2
InChI:
InChI=1S/C8H7NO2S2/c1-13(10,11)8-9-6-4-2-3-5-7(6)12-8/h2-5H,1H3
InChIKey:
YZOXPLQWARQVEJ-UHFFFAOYSA-N

Cite this record

CBID:251944 http://www.chembase.cn/molecule-251944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methanesulfonyl-1,3-benzothiazole
IUPAC Traditional name
2-methanesulfonyl-1,3-benzothiazole
Synonyms
2-(methylsulfonyl)-1,3-benzothiazole
CAS Number
7144-49-2
MDL Number
MFCD00142947
PubChem SID
164307854
PubChem CID
242777

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-23757 external link Add to cart Please log in.
Data Source Data ID
PubChem 242777 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.138752  H Acceptors
H Donor LogD (pH = 5.5) 1.6380303 
LogD (pH = 7.4) 1.6380303  Log P 1.6380303 
Molar Refractivity 50.6056 cm3 Polarizability 21.65411 Å3
Polar Surface Area 47.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
86 - 89°C expand Show data source
Hydrophobicity(logP)
1.858 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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