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1003-07-2 molecular structure
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2,3-dihydro-1,2-thiazol-3-one

ChemBase ID: 88562
Molecular Formular: C3H3NOS
Molecular Mass: 101.12702
Monoisotopic Mass: 100.99353472
SMILES and InChIs

SMILES:
s1[nH]c(=O)cc1
Canonical SMILES:
O=c1ccs[nH]1
InChI:
InChI=1S/C3H3NOS/c5-3-1-2-6-4-3/h1-2H,(H,4,5)
InChIKey:
MGIYRDNGCNKGJU-UHFFFAOYSA-N

Cite this record

CBID:88562 http://www.chembase.cn/molecule-88562.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1,2-thiazol-3-one
IUPAC Traditional name
isothiazolinone
Synonyms
3-Hydroxyisothiazole
2,3-Dihydro-3-oxoisothiazole
1,2-Thiazol-3(2H)-one
Isothiazol-3(2H)-one
Isothiazolin-3-one
3(2H)-Isothiazolone
Isothiazolinone
CAS Number
1003-07-2
MDL Number
MFCD09834764
PubChem SID
162075488
PubChem CID
96917
Wikipedia Title
Isothiazolinone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.620549  H Acceptors
H Donor LogD (pH = 5.5) 0.0070484215 
LogD (pH = 7.4) -0.0150693795  Log P 0.0073398086 
Molar Refractivity 25.6136 cm3 Polarizability 9.59413 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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