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Thiochroman-4-one, 2-methyl-, 1-oxide

PubChem CID
592360
Structure
Thiochroman-4-one, 2-methyl-, 1-oxide_small.png
Thiochroman-4-one, 2-methyl-, 1-oxide_3D_Structure.png
Molecular Formula
Synonyms
  • Thiochroman-4-one, 2-methyl-, 1-oxide
  • UBTQFXYAEHTTCH-UHFFFAOYSA-N
  • 4H-1-Benzothiopyran-4-one, 2,3-dihydro-2-methyl-, 1-oxide
  • AKOS010542063
  • 2-Methyl-2,3-dihydro-4H-thiochromen-4-one 1-oxide #
Molecular Weight
194.25 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Thiochroman-4-one, 2-methyl-, 1-oxide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-1-oxo-2,3-dihydrothiochromen-4-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C10H10O2S/c1-7-6-9(11)8-4-2-3-5-10(8)13(7)12/h2-5,7H,6H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

UBTQFXYAEHTTCH-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC1CC(=O)C2=CC=CC=C2S1=O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C10H10O2S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 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
194.25 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
0.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
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
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
194.04015073 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
194.04015073 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
53.4Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
249
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
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
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 1D NMR Spectra

4.1.1 13C NMR Spectra

1 of 2
Instrument Name
Varian XL-100
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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2 of 2
Instrument Name
Varian XL-100
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 2
NIST Number
8525
Library
Main library
Total Peaks
37
m/z Top Peak
152
m/z 2nd Highest
96
m/z 3rd Highest
136
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2 of 2
Source of Spectrum
O-3-903-2
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Information Sources

  1. Japan Chemical Substance Dictionary (Nikkaji)
  2. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    4H-1-Benzothiopyran-4-one, 2,3-dihydro-2-methyl-, 1-oxide
    http://www.nist.gov/srd/nist1a.cfm
  3. SpectraBase
    4H-1-Benzothiopyran-4-one, 2,3-dihydro-2-methyl-, 1-oxide
    https://spectrabase.com/spectrum/CSAPApGqTJM
    2-Methyl-thiochromanone 1-oxide
    https://spectrabase.com/spectrum/Agvh3KrcTG7
    2-Methyl-thiochromanone 1-oxide
    https://spectrabase.com/spectrum/GQMf8FD6JMY
  4. PubChem
CONTENTS