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Showing metabocard for 2-Ethyldihydro-3(2H)-thiophenone (HMDB0040238)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:46:28 UTC
Update Date2023-02-21 17:28:01 UTC
HMDB IDHMDB0040238
Secondary Accession Numbers
  • HMDB40238
Metabolite Identification
Common Name2-Ethyldihydro-3(2H)-thiophenone
Description2-Ethyldihydro-3(2H)-thiophenone belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom. Based on a literature review very few articles have been published on 2-Ethyldihydro-3(2H)-thiophenone.
Structure
Data?1677000481
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040238 (2-Ethyldihydro-3(2H)-thiophenone)


  Mrv0541 02241214392D          

  8  8  0  0  0  0            999 V2000
   -0.3002    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.9682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863    0.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for HMDB0040238 (2-Ethyldihydro-3(2H)-thiophenone)

HMDB0040238
     RDKit          3D
2-Ethyldihydro-3(2H)-thiophenone
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4794   -0.1644   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    0.2599    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866   -0.5839    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    0.1004    1.6792 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905    0.7651    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -0.3146   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -0.2656   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -0.0073   -1.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692    0.2136   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -1.2682   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    0.2545   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    1.3165    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    0.1491    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719   -1.6460    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020    1.7173    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806    0.7946    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -0.0479   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   -1.2733   -0.1202 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
M  END
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3D SDF for HMDB0040238 (2-Ethyldihydro-3(2H)-thiophenone)


  Mrv0541 02241214392D          

  8  8  0  0  0  0            999 V2000
   -0.3002    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.9682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863    0.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040238

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1SCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10OS/c1-2-6-5(7)3-4-8-6/h6H,2-4H2,1H3

> <INCHI_KEY>
KNYBAJCQHFBMOP-UHFFFAOYSA-N

> <FORMULA>
C6H10OS

> <MOLECULAR_WEIGHT>
130.208

> <EXACT_MASS>
130.045235632

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.100951432095126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylthiolan-3-one

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.6457048716666665

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.505405087690008

> <JCHEM_PKA_STRONGEST_BASIC>
-7.6297358950104766

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
35.882400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylthiolan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040238 (2-Ethyldihydro-3(2H)-thiophenone)

HMDB0040238
     RDKit          3D
2-Ethyldihydro-3(2H)-thiophenone
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4794   -0.1644   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    0.2599    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866   -0.5839    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    0.1004    1.6792 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905    0.7651    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -0.3146   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -0.2656   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -0.0073   -1.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692    0.2136   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -1.2682   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    0.2545   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    1.3165    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    0.1491    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719   -1.6460    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020    1.7173    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806    0.7946    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -0.0479   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   -1.2733   -0.1202 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
M  END
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PDB for HMDB0040238 (2-Ethyldihydro-3(2H)-thiophenone)

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      -0.560   0.563   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.100   0.563   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.577  -0.902   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -1.333  -1.807   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -0.091  -0.902   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.243  -1.671   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.577  -0.902   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.348   1.807   0.000  0.00  0.00           O+0
CONECT    1    2    5    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    1                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0040238 (2-Ethyldihydro-3(2H)-thiophenone)

COMPND    HMDB0040238
HETATM    1  C1  UNL     1       2.479  -0.164  -0.524  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.444   0.260   0.467  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.187  -0.584   0.395  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.936   0.100   1.679  1.00  0.00           S  
HETATM    5  C4  UNL     1      -2.190   0.765   0.513  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.050  -0.315  -0.565  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.574  -0.266  -0.839  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.032  -0.007  -1.901  1.00  0.00           O  
HETATM    9  H1  UNL     1       3.469   0.214  -0.144  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.508  -1.268  -0.636  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.260   0.255  -1.525  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.150   1.317   0.268  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.823   0.149   1.517  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.372  -1.646   0.546  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.802   1.717   0.147  1.00  0.00           H  
HETATM   16  H8  UNL     1      -3.181   0.795   0.948  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.575  -0.048  -1.482  1.00  0.00           H  
HETATM   18  H10 UNL     1      -2.352  -1.273  -0.120  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    7   14
CONECT    4    5
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7    8    8
END
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SMILES for HMDB0040238 (2-Ethyldihydro-3(2H)-thiophenone)

CCC1SCCC1=O
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INCHI for HMDB0040238 (2-Ethyldihydro-3(2H)-thiophenone)

InChI=1S/C6H10OS/c1-2-6-5(7)3-4-8-6/h6H,2-4H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Ethyltetrahydrothiophen-3-oneHMDB
4,5-dihydro-2-Ethylthiophen-3(2H)-oneHMDB
Thiophen-3(2H)-one, 2-ethyl-4,5-dihydroHMDB
Chemical FormulaC6H10OS
Average Molecular Weight130.208
Monoisotopic Molecular Weight130.045235632
IUPAC Name2-ethylthiolan-3-one
Traditional Name2-ethylthiolan-3-one
CAS Registry Number52662-38-1
SMILES
CCC1SCCC1=O
InChI Identifier
InChI=1S/C6H10OS/c1-2-6-5(7)3-4-8-6/h6H,2-4H2,1H3
InChI KeyKNYBAJCQHFBMOP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiolanes
Sub ClassNot Available
Direct ParentThiolanes
Alternative Parents
Substituents
  • Thiolane
  • Cyclic ketone
  • Ketone
  • Dialkylthioether
  • Thioether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility25670 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.11 g/LALOGPS
logP1.32ALOGPS
logP1.65ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)18.51ChemAxon
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.88 m³·mol⁻¹ChemAxon
Polarizability14.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+126.91131661259
DarkChem[M-H]-120.66131661259
DeepCCS[M+H]+134.24730932474
DeepCCS[M-H]-131.44930932474
DeepCCS[M-2H]-168.05130932474
DeepCCS[M+Na]+142.58730932474
AllCCS[M+H]+125.432859911
AllCCS[M+H-H2O]+120.732859911
AllCCS[M+NH4]+129.832859911
AllCCS[M+Na]+131.032859911
AllCCS[M-H]-131.332859911
AllCCS[M+Na-2H]-133.932859911
AllCCS[M+HCOO]-136.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.75 minutes32390414
Predicted by Siyang on May 30, 202211.748 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.36 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1607.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid418.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid145.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid264.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid94.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid411.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid523.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)91.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid936.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid334.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1049.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid304.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid314.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate478.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA390.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water84.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Ethyldihydro-3(2H)-thiophenoneCCC1SCCC1=O1525.9Standard polar33892256
2-Ethyldihydro-3(2H)-thiophenoneCCC1SCCC1=O1050.8Standard non polar33892256
2-Ethyldihydro-3(2H)-thiophenoneCCC1SCCC1=O1078.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Ethyldihydro-3(2H)-thiophenone,1TMS,isomer #1CCC1=C(O[Si](C)(C)C)CCS11357.5Semi standard non polar33892256
2-Ethyldihydro-3(2H)-thiophenone,1TMS,isomer #1CCC1=C(O[Si](C)(C)C)CCS11320.1Standard non polar33892256
2-Ethyldihydro-3(2H)-thiophenone,1TMS,isomer #2CCC1SCC=C1O[Si](C)(C)C1315.4Semi standard non polar33892256
2-Ethyldihydro-3(2H)-thiophenone,1TMS,isomer #2CCC1SCC=C1O[Si](C)(C)C1360.4Standard non polar33892256
2-Ethyldihydro-3(2H)-thiophenone,1TBDMS,isomer #1CCC1=C(O[Si](C)(C)C(C)(C)C)CCS11565.7Semi standard non polar33892256
2-Ethyldihydro-3(2H)-thiophenone,1TBDMS,isomer #1CCC1=C(O[Si](C)(C)C(C)(C)C)CCS11556.0Standard non polar33892256
2-Ethyldihydro-3(2H)-thiophenone,1TBDMS,isomer #2CCC1SCC=C1O[Si](C)(C)C(C)(C)C1541.9Semi standard non polar33892256
2-Ethyldihydro-3(2H)-thiophenone,1TBDMS,isomer #2CCC1SCC=C1O[Si](C)(C)C(C)(C)C1528.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9100000000-542f5a3d3da34e0eae772017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 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 - 2-Ethyldihydro-3(2H)-thiophenone 10V, Positive-QTOFsplash10-001i-0900000000-6ae6d5797973b2cf8c062017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 20V, Positive-QTOFsplash10-001i-9600000000-78776539e602135a381c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 40V, Positive-QTOFsplash10-002o-9000000000-538b490231b4bbb588912017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 10V, Negative-QTOFsplash10-0udi-2900000000-2fb80643c2d9d34b23502017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 20V, Negative-QTOFsplash10-0fc0-9500000000-eb576ad381f228c3eaa32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 40V, Negative-QTOFsplash10-00e9-9000000000-6174685e91a1edb3bccd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 10V, Negative-QTOFsplash10-004i-5900000000-0163331143ae4221add32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 20V, Negative-QTOFsplash10-00fr-9300000000-9c144fcdbc9d4424ecc22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 40V, Negative-QTOFsplash10-0002-9100000000-8d5814b61f343c107b482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 10V, Positive-QTOFsplash10-001i-3900000000-0a5a4128bfedc6623b5c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 20V, Positive-QTOFsplash10-03l9-9200000000-2c7fe1d20395c4acc4602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyldihydro-3(2H)-thiophenone 40V, Positive-QTOFsplash10-0007-9000000000-f986fbf8b57762c1f6d82021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB019953
KNApSAcK IDNot Available
Chemspider ID462007
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound530401
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1882401
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.. .