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MFCD11632137 molecular structure
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2H,3H,4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-one

ChemBase ID: 270039
Molecular Formular: C8H11NOS
Molecular Mass: 169.24404
Monoisotopic Mass: 169.05613498
SMILES and InChIs

SMILES:
c1(=O)[nH]c2c(s1)CCCCC2
Canonical SMILES:
O=c1sc2c([nH]1)CCCCC2
InChI:
InChI=1S/C8H11NOS/c10-8-9-6-4-2-1-3-5-7(6)11-8/h1-5H2,(H,9,10)
InChIKey:
VGXLWHYMJAQRHX-UHFFFAOYSA-N

Cite this record

CBID:270039 http://www.chembase.cn/molecule-270039.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2H,3H,4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-one
IUPAC Traditional name
3H,4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-one
Synonyms
2H,3H,4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-one
MDL Number
MFCD11632137
PubChem SID
164325949
PubChem CID
43286722

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68705 external link Add to cart Please log in.
Data Source Data ID
PubChem 43286722 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.004617  H Acceptors
H Donor LogD (pH = 5.5) 1.8727461 
LogD (pH = 7.4) 1.8726517  Log P 1.8727473 
Molar Refractivity 48.3231 cm3 Polarizability 18.079998 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.305 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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