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149-30-4 molecular structure
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2,3-dihydro-1,3-benzothiazole-2-thione

ChemBase ID: 294685
Molecular Formular: C7H5NS2
Molecular Mass: 167.2513
Monoisotopic Mass: 166.98634117
SMILES and InChIs

SMILES:
S=c1sc2ccccc2[nH]1
Canonical SMILES:
S=c1sc2c([nH]1)cccc2
InChI:
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChIKey:
YXIWHUQXZSMYRE-UHFFFAOYSA-N

Cite this record

CBID:294685 http://www.chembase.cn/molecule-294685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1,3-benzothiazole-2-thione
IUPAC Traditional name
2(3H)-benzothiazolethione
Synonyms
Benzo[d]thiazole-2(3H)-thione
CAS Number
149-30-4
MDL Number
MFCD00005781
PubChem SID
180680216
PubChem CID
697993

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD18475 Please log in.
Data Source Data ID
PubChem 697993 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.898007  H Acceptors
H Donor LogD (pH = 5.5) 2.8793824 
LogD (pH = 7.4) 2.879253  Log P 2.879384 
Molar Refractivity 50.6984 cm3 Polarizability 19.095348 Å3
Polar Surface Area 12.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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