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101205-02-1 molecular structure
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2-[1-(ethoxyimino)butyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one

ChemBase ID: 157091
Molecular Formular: C17H27NO3S
Molecular Mass: 325.46618
Monoisotopic Mass: 325.17116473
SMILES and InChIs

SMILES:
CCC/C(=N\OCC)/C1=C(CC(CC1=O)C1CCCSC1)O
Canonical SMILES:
CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCSC1)\CCC
InChI:
InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3
InChIKey:
GGWHBJGBERXSLL-UHFFFAOYSA-N

Cite this record

CBID:157091 http://www.chembase.cn/molecule-157091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(ethoxyimino)butyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
IUPAC Traditional name
2-[1-(ethoxyimino)butyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
Synonyms
Cycloxidim
噻草酮
CAS Number
101205-02-1
MDL Number
MFCD01741622
Beilstein Number
8436332
PubChem SID
162251228
24869732
PubChem CID
91765

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
31596 external link Add to cart Please log in.
Data Source Data ID
PubChem 91765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.512215  H Acceptors
H Donor LogD (pH = 5.5) 2.5919983 
LogD (pH = 7.4) 0.82383674  Log P 3.6310034 
Molar Refractivity 92.441 cm3 Polarizability 35.51799 Å3
Polar Surface Area 58.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
UN Number
1090 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1090 3/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C17H27NO3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 31596 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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