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151095-12-4 molecular structure
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6-acetyl-1H,2H,3H-thieno[2,3-b][1,4]thiazin-2-one

ChemBase ID: 82918
Molecular Formular: C8H7NO2S2
Molecular Mass: 213.27668
Monoisotopic Mass: 212.99182047
SMILES and InChIs

SMILES:
s1c2c(cc1C(=O)C)NC(=O)CS2
Canonical SMILES:
O=C1CSc2c(N1)cc(s2)C(=O)C
InChI:
InChI=1S/C8H7NO2S2/c1-4(10)6-2-5-8(13-6)12-3-7(11)9-5/h2H,3H2,1H3,(H,9,11)
InChIKey:
NFJDUFIHRNIEIY-UHFFFAOYSA-N

Cite this record

CBID:82918 http://www.chembase.cn/molecule-82918.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-acetyl-1H,2H,3H-thieno[2,3-b][1,4]thiazin-2-one
IUPAC Traditional name
6-acetyl-1H,3H-thieno[2,3-b][1,4]thiazin-2-one
Synonyms
6-acetyl-2,3-dihydro-1H-thieno[2,3-b][1,4]thiazin-2-one
6-acetyl-1H,2H,3H-thieno[2,3-b][1,4]thiazin-2-one
CAS Number
151095-12-4
MDL Number
MFCD00219772
PubChem SID
162070037
PubChem CID
2779302

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779302 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.885737  H Acceptors
H Donor LogD (pH = 5.5) 0.86569315 
LogD (pH = 7.4) 0.8656798  Log P 0.86569333 
Molar Refractivity 53.721 cm3 Polarizability 20.030043 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.907 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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