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3-(Methylthio)butan-2-one oxime

PubChem CID
5712107
Structure
3-(Methylthio)butan-2-one oxime_small.png
3-(Methylthio)butan-2-one oxime_3D_Structure.png
Molecular Formula
Synonyms
  • 3-(methylsulfanyl)butan-2-one oxime
  • 3-(Methylthio)butan-2-one oxime
  • (NZ)-N-(3-methylsulfanylbutan-2-ylidene)hydroxylamine
  • EINECS 252-138-8
  • 34681-09-9
Molecular Weight
133.21 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-07-19
  • Modify:
    2025-01-04
Description
3-(methylsulfanyl)butan-2-one oxime is a ketoxime.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-(Methylthio)butan-2-one oxime.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(NZ)-N-(3-methylsulfanylbutan-2-ylidene)hydroxylamine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C5H11NOS/c1-4(6-7)5(2)8-3/h5,7H,1-3H3/b6-4-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

WDQAHRJGGIAFLZ-XQRVVYSFSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC(/C(=N\O)/C)SC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C5H11NOS
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

34681-09-9

2.3.2 European Community (EC) Number

2.3.3 ChEBI ID

2.3.4 Metabolomics Workbench ID

2.3.5 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
133.21 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
133.05613515 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
133.05613515 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
57.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
8
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
92.4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 IR Spectra

4.1.1 FTIR Spectra

Instrument Name
Bruker IFS 85
Technique
Cell
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
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6 Chemical Vendors

7 Safety and Hazards

7.1 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: 2-Butanone, 3-(methylthio)-, oxime

7.2 Other Safety Information

Chemical Assessment
Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

8 Patents

8.1 Depositor-Supplied Patent Identifiers

9 Classification

9.1 ChEBI Ontology

9.2 ChemIDplus

10 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
  4. ChEBI
  5. Japan Chemical Substance Dictionary (Nikkaji)
  6. Metabolomics Workbench
  7. SpectraBase
    2-Butanone, 3-(methylthio)-, oxime
    https://spectrabase.com/spectrum/9FIMAWTP8iV
  8. PubChem
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