Hmdb loader

Showing metabocard for 3,4-Diethylthiophene (HMDB0040236)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:46:21 UTC
Update Date2023-02-21 17:28:00 UTC
HMDB IDHMDB0040236
Secondary Accession Numbers
  • HMDB40236
Metabolite Identification
Common Name3,4-Diethylthiophene
Description3,4-Diethylthiophene belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review very few articles have been published on 3,4-Diethylthiophene.
Structure
Data?1677000480
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040236 (3,4-Diethylthiophene)


  Mrv0541 02241216422D          

  9  9  0  0  0  0            999 V2000
    0.4122    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.8410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040236 (3,4-Diethylthiophene)

HMDB0040236
     RDKit          3D
3,4-Diethylthiophene
 21 21  0  0  0  0  0  0  0  0999 V2000
    2.5860    0.9088    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    0.8519    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -0.5284   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -1.4769   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -2.8244   -1.0269 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095   -2.1552   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -0.8794   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    0.0371    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920    0.9136   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -0.0420    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    1.5854   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    1.3900    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    1.5657   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823    1.1418    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -1.5179   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -2.6545   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832    0.6683    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206   -0.5330    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561    0.4415   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641    1.8124   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    1.2950   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  6 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
Download

3D SDF for HMDB0040236 (3,4-Diethylthiophene)


  Mrv0541 02241216422D          

  9  9  0  0  0  0            999 V2000
    0.4122    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.8410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040236

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CSC=C1CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H12S/c1-3-7-5-9-6-8(7)4-2/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
KWMRVTDUWMBHRV-UHFFFAOYSA-N

> <FORMULA>
C8H12S

> <MOLECULAR_WEIGHT>
140.246

> <EXACT_MASS>
140.065971074

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.485641073180496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-diethylthiophene

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.669667877666666

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.682392978870676

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
42.4482

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-diethylthiophene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040236 (3,4-Diethylthiophene)

HMDB0040236
     RDKit          3D
3,4-Diethylthiophene
 21 21  0  0  0  0  0  0  0  0999 V2000
    2.5860    0.9088    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    0.8519    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -0.5284   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -1.4769   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -2.8244   -1.0269 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095   -2.1552   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -0.8794   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    0.0371    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920    0.9136   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -0.0420    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    1.5854   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    1.3900    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    1.5657   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823    1.1418    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -1.5179   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -2.6545   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832    0.6683    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206   -0.5330    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561    0.4415   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641    1.8124   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    1.2950   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  6 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
Download

PDB for HMDB0040236 (3,4-Diethylthiophene)

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       0.769   0.800   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   0.800   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.247  -0.664   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -0.003  -1.570   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       1.239  -0.664   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104   1.570   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.437   0.800   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.104   1.570   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.437   0.800   0.000  0.00  0.00           C+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4                                                       
CONECT    6    1    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
Download

3D PDB for HMDB0040236 (3,4-Diethylthiophene)

COMPND    HMDB0040236
HETATM    1  C1  UNL     1       2.586   0.909   0.191  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.123   0.852   0.062  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.618  -0.528  -0.306  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.469  -1.477  -0.790  1.00  0.00           C  
HETATM    5  S1  UNL     1       0.469  -2.824  -1.027  1.00  0.00           S  
HETATM    6  C5  UNL     1      -1.009  -2.155  -0.507  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.673  -0.879  -0.157  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.777   0.037   0.337  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.292   0.914  -0.751  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.145  -0.042   0.168  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.991   1.585  -0.597  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.932   1.390   1.161  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.677   1.566  -0.655  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.682   1.142   1.057  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.522  -1.518  -1.018  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.990  -2.654  -0.479  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.383   0.668   1.170  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.621  -0.533   0.758  1.00  0.00           H  
HETATM   19  H10 UNL     1      -3.156   0.442  -1.304  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.764   1.812  -0.275  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.547   1.295  -1.466  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    4    7
CONECT    4    5   15
CONECT    5    6
CONECT    6    7    7   16
CONECT    7    8
CONECT    8    9   17   18
CONECT    9   19   20   21
END
Download

SMILES for HMDB0040236 (3,4-Diethylthiophene)

CCC1=CSC=C1CC
Download

INCHI for HMDB0040236 (3,4-Diethylthiophene)

InChI=1S/C8H12S/c1-3-7-5-9-6-8(7)4-2/h5-6H,3-4H2,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4-Diethyl-thiopheneHMDB
Chemical FormulaC8H12S
Average Molecular Weight140.246
Monoisotopic Molecular Weight140.065971074
IUPAC Name3,4-diethylthiophene
Traditional Name3,4-diethylthiophene
CAS Registry Number35686-14-7
SMILES
CCC1=CSC=C1CC
InChI Identifier
InChI=1S/C8H12S/c1-3-7-5-9-6-8(7)4-2/h5-6H,3-4H2,1-2H3
InChI KeyKWMRVTDUWMBHRV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiophene
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point177.00 to 178.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility39.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.879 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.099 g/LALOGPS
logP4.06ALOGPS
logP3.67ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.45 m³·mol⁻¹ChemAxon
Polarizability16.49 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]+127.10231661259
DarkChem[M-H]-124.91431661259
DeepCCS[M+H]+129.56730932474
DeepCCS[M-H]-127.43230932474
DeepCCS[M-2H]-163.59730932474
DeepCCS[M+Na]+138.36230932474
AllCCS[M+H]+127.132859911
AllCCS[M+H-H2O]+122.532859911
AllCCS[M+NH4]+131.432859911
AllCCS[M+Na]+132.732859911
AllCCS[M-H]-132.432859911
AllCCS[M+Na-2H]-134.632859911
AllCCS[M+HCOO]-137.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,4-DiethylthiopheneCCC1=CSC=C1CC1411.8Standard polar33892256
3,4-DiethylthiopheneCCC1=CSC=C1CC1067.4Standard non polar33892256
3,4-DiethylthiopheneCCC1=CSC=C1CC1052.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Diethylthiophene GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-3900000000-db1a35a060230c3ac7482017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Diethylthiophene 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 - 3,4-Diethylthiophene 10V, Positive-QTOFsplash10-0006-0900000000-0da5e4d60f1537122b1d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diethylthiophene 20V, Positive-QTOFsplash10-0006-1900000000-fb0ab8049dd00601dd642017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diethylthiophene 40V, Positive-QTOFsplash10-0f7c-9000000000-8740df024123754b60ac2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diethylthiophene 10V, Negative-QTOFsplash10-000i-0900000000-48141875fa93b1c2c9d62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diethylthiophene 20V, Negative-QTOFsplash10-000i-2900000000-0535d242caa71bb1126e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diethylthiophene 40V, Negative-QTOFsplash10-002u-9400000000-5857e8965736d15725f22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diethylthiophene 10V, Positive-QTOFsplash10-0006-0900000000-2b09b0d2dc8fca3019162021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diethylthiophene 20V, Positive-QTOFsplash10-002f-3900000000-5ace0eda90690e14e9162021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diethylthiophene 40V, Positive-QTOFsplash10-017i-9000000000-bf60f6b42e68984e51482021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diethylthiophene 10V, Negative-QTOFsplash10-000i-0900000000-0f3bc8d3718b92546ccd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diethylthiophene 20V, Negative-QTOFsplash10-01q0-4900000000-242f0697d596301bd4df2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diethylthiophene 40V, Negative-QTOFsplash10-001r-6900000000-768cce481e9e2387eee12021-09-24Wishart 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
  • 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 IDFDB019951
KNApSAcK IDNot Available
Chemspider ID454231
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520753
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583771
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.. .