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Showing metabocard for 1,1'-Thiobis-1-propanethiol (HMDB0040235)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:46:17 UTC
Update Date2022-03-07 02:56:31 UTC
HMDB IDHMDB0040235
Secondary Accession Numbers
  • HMDB40235
Metabolite Identification
Common Name1,1'-Thiobis-1-propanethiol
Description1,1'-Thiobis-1-propanethiol belongs to the class of organic compounds known as hemiacetals. Hemiacetals are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ). 1,1'-Thiobis-1-propanethiol is a garlic, green, and onion tasting compound. Based on a literature review very few articles have been published on 1,1'-Thiobis-1-propanethiol.
Structure
Data?1563863510
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040235 (1,1'-Thiobis-1-propanethiol)


  Mrv0541 02241217482D          

  9  8  0  0  0  0            999 V2000
   -0.7149    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040235 (1,1'-Thiobis-1-propanethiol)

HMDB0040235
     RDKit          3D
1,1'-Thiobis-1-propanethiol
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.8235   -0.5814    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051    0.1480   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857    1.1865   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    2.3548    0.5622 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664    0.5294    0.7236 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222   -0.4988   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032   -1.9706   -0.7841 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -0.9160    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726    0.2631    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -0.1602    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177   -0.4235    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -1.6577   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -0.5142   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027    0.6467   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    1.6945   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946    3.5656   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    0.0966   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408   -2.4074   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -1.4563   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062   -1.5555    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462    0.7369    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -0.0910    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096    1.0106    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
Download

3D SDF for HMDB0040235 (1,1'-Thiobis-1-propanethiol)


  Mrv0541 02241217482D          

  9  8  0  0  0  0            999 V2000
   -0.7149    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040235

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(S)SC(S)CC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14S3/c1-3-5(7)9-6(8)4-2/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
MPDULAQZHPFPOG-UHFFFAOYSA-N

> <FORMULA>
C6H14S3

> <MOLECULAR_WEIGHT>
182.37

> <EXACT_MASS>
182.025762518

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.59278944780565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1-sulfanylpropyl)sulfanyl]propane-1-thiol

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.3154945369999997

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.871296351675518

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.249306038564534

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
52.3551

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1-sulfanylpropyl)sulfanyl]propane-1-thiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040235 (1,1'-Thiobis-1-propanethiol)

HMDB0040235
     RDKit          3D
1,1'-Thiobis-1-propanethiol
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.8235   -0.5814    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051    0.1480   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857    1.1865   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    2.3548    0.5622 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664    0.5294    0.7236 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222   -0.4988   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032   -1.9706   -0.7841 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -0.9160    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726    0.2631    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -0.1602    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177   -0.4235    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -1.6577   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -0.5142   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027    0.6467   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    1.6945   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946    3.5656   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    0.0966   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408   -2.4074   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -1.4563   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062   -1.5555    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462    0.7369    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -0.0910    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096    1.0106    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0040235 (1,1'-Thiobis-1-propanethiol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.334   0.385   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -0.000   1.155   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       1.334   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.666   1.155   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -1.334  -1.155   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      -4.001   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.666   1.155   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       1.334  -1.155   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       4.001   0.385   0.000  0.00  0.00           C+0
CONECT    1    2    4    5                                                  
CONECT    2    1    3                                                       
CONECT    3    2    7    8                                                  
CONECT    4    1    6                                                       
CONECT    5    1                                                            
CONECT    6    4                                                            
CONECT    7    3    9                                                       
CONECT    8    3                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0040235 (1,1'-Thiobis-1-propanethiol)

COMPND    HMDB0040235
HETATM    1  C1  UNL     1      -2.823  -0.581   0.172  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.105   0.148  -0.964  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.186   1.186  -0.390  1.00  0.00           C  
HETATM    4  S1  UNL     1      -2.200   2.355   0.562  1.00  0.00           S  
HETATM    5  S2  UNL     1       0.066   0.529   0.724  1.00  0.00           S  
HETATM    6  C4  UNL     1       1.222  -0.499  -0.212  1.00  0.00           C  
HETATM    7  S3  UNL     1       0.303  -1.971  -0.784  1.00  0.00           S  
HETATM    8  C5  UNL     1       2.408  -0.916   0.638  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.173   0.263   1.152  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.859  -0.160   0.267  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.318  -0.424   1.133  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.844  -1.658  -0.101  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.563  -0.514  -1.627  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.903   0.647  -1.592  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.706   1.694  -1.264  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.395   3.566  -0.091  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.586   0.097  -1.058  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.741  -2.407  -2.032  1.00  0.00           H  
HETATM   19  H10 UNL     1       3.099  -1.456  -0.074  1.00  0.00           H  
HETATM   20  H11 UNL     1       2.106  -1.556   1.485  1.00  0.00           H  
HETATM   21  H12 UNL     1       3.846   0.737   0.416  1.00  0.00           H  
HETATM   22  H13 UNL     1       3.840  -0.091   1.990  1.00  0.00           H  
HETATM   23  H14 UNL     1       2.510   1.011   1.648  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    5   15
CONECT    4   16
CONECT    5    6
CONECT    6    7    8   17
CONECT    7   18
CONECT    8    9   19   20
CONECT    9   21   22   23
END
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SMILES for HMDB0040235 (1,1'-Thiobis-1-propanethiol)

CCC(S)SC(S)CC
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INCHI for HMDB0040235 (1,1'-Thiobis-1-propanethiol)

InChI=1S/C6H14S3/c1-3-5(7)9-6(8)4-2/h5-8H,3-4H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Bis(1-mercaptopropyl) sulfideHMDB
1-[(1-Sulphanylpropyl)sulphanyl]propane-1-thiolGenerator
Chemical FormulaC6H14S3
Average Molecular Weight182.37
Monoisotopic Molecular Weight182.025762518
IUPAC Name1-[(1-sulfanylpropyl)sulfanyl]propane-1-thiol
Traditional Name1-[(1-sulfanylpropyl)sulfanyl]propane-1-thiol
CAS Registry Number53897-60-2
SMILES
CCC(S)SC(S)CC
InChI Identifier
InChI=1S/C6H14S3/c1-3-5(7)9-6(8)4-2/h5-8H,3-4H2,1-2H3
InChI KeyMPDULAQZHPFPOG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hemiacetals. Hemiacetals are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentHemiacetals
Alternative Parents
Substituents
  • Hemiacetal
  • Dithiohemiacetal
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point225.00 to 226.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP3.798 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.083 g/LALOGPS
logP2.92ALOGPS
logP3.32ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)9.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.36 m³·mol⁻¹ChemAxon
Polarizability20.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.53231661259
DarkChem[M-H]-134.07631661259
DeepCCS[M+H]+145.73730932474
DeepCCS[M-H]-142.18230932474
DeepCCS[M-2H]-179.56730932474
DeepCCS[M+Na]+154.92330932474
AllCCS[M+H]+135.832859911
AllCCS[M+H-H2O]+132.332859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.032859911
AllCCS[M-H]-144.932859911
AllCCS[M+Na-2H]-148.032859911
AllCCS[M+HCOO]-151.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1'-Thiobis-1-propanethiolCCC(S)SC(S)CC1904.1Standard polar33892256
1,1'-Thiobis-1-propanethiolCCC(S)SC(S)CC1267.2Standard non polar33892256
1,1'-Thiobis-1-propanethiolCCC(S)SC(S)CC1373.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,1'-Thiobis-1-propanethiol,1TMS,isomer #1CCC(S)SC(CC)S[Si](C)(C)C1562.0Semi standard non polar33892256
1,1'-Thiobis-1-propanethiol,1TMS,isomer #1CCC(S)SC(CC)S[Si](C)(C)C1484.2Standard non polar33892256
1,1'-Thiobis-1-propanethiol,2TMS,isomer #1CCC(SC(CC)S[Si](C)(C)C)S[Si](C)(C)C1686.1Semi standard non polar33892256
1,1'-Thiobis-1-propanethiol,2TMS,isomer #1CCC(SC(CC)S[Si](C)(C)C)S[Si](C)(C)C1684.9Standard non polar33892256
1,1'-Thiobis-1-propanethiol,1TBDMS,isomer #1CCC(S)SC(CC)S[Si](C)(C)C(C)(C)C1811.4Semi standard non polar33892256
1,1'-Thiobis-1-propanethiol,1TBDMS,isomer #1CCC(S)SC(CC)S[Si](C)(C)C(C)(C)C1736.7Standard non polar33892256
1,1'-Thiobis-1-propanethiol,2TBDMS,isomer #1CCC(SC(CC)S[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2148.9Semi standard non polar33892256
1,1'-Thiobis-1-propanethiol,2TBDMS,isomer #1CCC(SC(CC)S[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2131.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,1'-Thiobis-1-propanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-8900000000-416600ec606deded48c72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1'-Thiobis-1-propanethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1'-Thiobis-1-propanethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1'-Thiobis-1-propanethiol 10V, Positive-QTOFsplash10-0a6r-6900000000-1d205338c3f6a8bcbd202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1'-Thiobis-1-propanethiol 20V, Positive-QTOFsplash10-0adi-9500000000-bbc5f6fe3dd538141fa32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1'-Thiobis-1-propanethiol 40V, Positive-QTOFsplash10-00b9-9100000000-f4c27462790a3f9a52292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1'-Thiobis-1-propanethiol 10V, Negative-QTOFsplash10-001j-2900000000-55ef58ba4537bca43ac02016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1'-Thiobis-1-propanethiol 20V, Negative-QTOFsplash10-0ac0-4900000000-c8ff12ba9315515b8bd72016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1'-Thiobis-1-propanethiol 40V, Negative-QTOFsplash10-001i-9200000000-2ffbb0496c84307b9abc2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1'-Thiobis-1-propanethiol 10V, Negative-QTOFsplash10-05cr-6900000000-4a67dac7968f2f74bcb02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1'-Thiobis-1-propanethiol 20V, Negative-QTOFsplash10-00e9-9100000000-ea98a656a68db50af86e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1'-Thiobis-1-propanethiol 40V, Negative-QTOFsplash10-00di-9200000000-7e7abd32b988efbc99d72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1'-Thiobis-1-propanethiol 10V, Positive-QTOFsplash10-001i-2900000000-a9fbc20cfebc9e860eba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1'-Thiobis-1-propanethiol 20V, Positive-QTOFsplash10-056r-9500000000-ffd970cd25448a82cdb42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1'-Thiobis-1-propanethiol 40V, Positive-QTOFsplash10-004l-9100000000-e7e13bda981fe27f4a822021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019950
KNApSAcK IDNot Available
Chemspider ID13245247
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18185507
PDB IDNot Available
ChEBI ID173868
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1593801
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .