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Syswwhsvngopjb-rtwawaebsa-

PubChem CID
10668848
Structure
Syswwhsvngopjb-rtwawaebsa-_small.png
Syswwhsvngopjb-rtwawaebsa-_3D_Structure.png
Molecular Formula
Synonyms
  • SYSWWHSVNGOPJB-RTWAWAEBSA-
  • InChI=1/C22H30N2OS2/c1-2-21-9-5-10-24(11-12-25)20(21)18-16-7-3-4-8-17(16)23-19(18)22(15-21)26-13-6-14-27-22/h3-4,7-8,20,23,25H,2,5-6,9-15H2,1H3/t20-,21+/m1/s1
Molecular Weight
402.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-10-25
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Syswwhsvngopjb-rtwawaebsa-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(4'aS,11'cS)-4'a-ethylspiro[1,3-dithiane-2,6'-2,3,4,5,7,11c-hexahydropyrido[3,2-c]carbazole]-1'-yl]ethanol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C22H30N2OS2/c1-2-21-9-5-10-24(11-12-25)20(21)18-16-7-3-4-8-17(16)23-19(18)22(15-21)26-13-6-14-27-22/h3-4,7-8,20,23,25H,2,5-6,9-15H2,1H3/t20-,21+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

SYSWWHSVNGOPJB-RTWAWAEBSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC[C@@]12CCCN([C@@H]1C3=C(C4(C2)SCCCS4)NC5=CC=CC=C53)CCO
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C22H30N2OS2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
402.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
402.17995593 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
402.17995593 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
89.9Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
27
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
540
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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 2019.01.04)

4 Spectral Information

4.1 1D NMR Spectra

1D NMR Spectra

4.2 Mass Spectrometry

4.2.1 GC-MS

Source of Spectrum
J-61-7887-23
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Information Sources

  1. NMRShiftDB
  2. SpectraBase
    cis-4a-Ethyl-1-(2-hydroxyethyl)-6,6-(propylenedisulfanyl)-1,2,3,4,4a,5,6,11c-octahydropyrido[3,2-c]carbazole
    https://spectrabase.com/spectrum/3FvG105SjQe
  3. PubChem
CONTENTS