Hmdb loader
Survey

Showing metabocard for 2-Propylthiophene (HMDB0033160)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:06 UTC
Update Date2023-02-21 17:23:10 UTC
HMDB IDHMDB0033160
Secondary Accession Numbers
  • HMDB33160
Metabolite Identification
Common Name2-Propylthiophene
Description2-Propylthiophene 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 2-Propylthiophene.
Structure
Data?1677000190
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033160 (2-Propylthiophene)


  Mrv0541 05061306572D          

  8  8  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033160 (2-Propylthiophene)

HMDB0033160
     RDKit          3D
2-Propylthiophene
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.8946   -0.5144   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -0.6455   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    0.5633   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    0.5427   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -0.3661   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -0.1011   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751    1.0571   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654    1.7444   -1.1863 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350   -0.9874    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586    0.5662   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -0.9954   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -1.5956   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -0.7111    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644    0.5936   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    1.4574   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429   -1.2704    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555   -0.7699    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036    1.4320   -0.8444 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  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
  3 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
M  END
Download

3D SDF for HMDB0033160 (2-Propylthiophene)


  Mrv0541 05061306572D          

  8  8  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033160

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10S/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3

> <INCHI_KEY>
BTXIJTYYMLCUHI-UHFFFAOYSA-N

> <FORMULA>
C7H10S

> <MOLECULAR_WEIGHT>
126.219

> <EXACT_MASS>
126.05032101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.629450516014916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-propylthiophene

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.288685908333333

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.46860119961279

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
37.3451

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiophene, 2-propyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033160 (2-Propylthiophene)

HMDB0033160
     RDKit          3D
2-Propylthiophene
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.8946   -0.5144   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -0.6455   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    0.5633   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    0.5427   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -0.3661   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -0.1011   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751    1.0571   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654    1.7444   -1.1863 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350   -0.9874    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586    0.5662   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -0.9954   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -1.5956   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -0.7111    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644    0.5936   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    1.4574   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429   -1.2704    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555   -0.7699    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036    1.4320   -0.8444 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  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
  3 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
M  END
Download

PDB for HMDB0033160 (2-Propylthiophene)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    4                                                       
CONECT    3    5    6                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    3    8                                                       
CONECT    7    4    5    8                                                  
CONECT    8    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
Download

3D PDB for HMDB0033160 (2-Propylthiophene)

COMPND    HMDB0033160
HETATM    1  C1  UNL     1      -2.895  -0.514  -0.245  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.377  -0.646  -0.071  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.763   0.563  -0.700  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.717   0.543  -0.590  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.576  -0.366  -0.029  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.880  -0.101  -0.090  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.275   1.057  -0.705  1.00  0.00           C  
HETATM    8  S1  UNL     1       1.765   1.744  -1.186  1.00  0.00           S  
HETATM    9  H1  UNL     1      -3.435  -0.987   0.600  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.159   0.566  -0.261  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.158  -0.995  -1.223  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.069  -1.596  -0.566  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.190  -0.711   1.019  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.064   0.594  -1.758  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.206   1.457  -0.217  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.143  -1.270   0.443  1.00  0.00           H  
HETATM   17  H9  UNL     1       3.656  -0.770   0.333  1.00  0.00           H  
HETATM   18  H10 UNL     1       4.304   1.432  -0.844  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5    5    8
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8   18
END
Download

SMILES for HMDB0033160 (2-Propylthiophene)

CCCC1=CC=CS1
Download

INCHI for HMDB0033160 (2-Propylthiophene)

InChI=1S/C7H10S/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-N-PROPYL thiopheneHMDB
2-N-PropylthiopheneHMDB
2-Propyl-thiopheneHMDB
Chemical FormulaC7H10S
Average Molecular Weight126.219
Monoisotopic Molecular Weight126.05032101
IUPAC Name2-propylthiophene
Traditional Namethiophene, 2-propyl-
CAS Registry Number1551-27-5
SMILES
CCCC1=CC=CS1
InChI Identifier
InChI=1S/C7H10S/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3
InChI KeyBTXIJTYYMLCUHI-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 Point158.00 to 159.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility132.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.263 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP3.47ALOGPS
logP3.29ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.35 m³·mol⁻¹ChemAxon
Polarizability14.63 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]+123.41731661259
DarkChem[M-H]-120.44931661259
DeepCCS[M+H]+131.36130932474
DeepCCS[M-H]-129.39630932474
DeepCCS[M-2H]-164.87130932474
DeepCCS[M+Na]+139.21730932474
AllCCS[M+H]+123.132859911
AllCCS[M+H-H2O]+118.332859911
AllCCS[M+NH4]+127.632859911
AllCCS[M+Na]+128.932859911
AllCCS[M-H]-129.532859911
AllCCS[M+Na-2H]-132.032859911
AllCCS[M+HCOO]-134.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-PropylthiopheneCCCC1=CC=CS11227.9Standard polar33892256
2-PropylthiopheneCCCC1=CC=CS1939.6Standard non polar33892256
2-PropylthiopheneCCCC1=CC=CS1964.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propylthiophene GC-MS (Non-derivatized) - 70eV, Positivesplash10-002b-9200000000-b5c1a45c774926c09ebf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propylthiophene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propylthiophene 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-Propylthiophene 10V, Positive-QTOFsplash10-004i-0900000000-c6532f6b5d6916ac46512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylthiophene 20V, Positive-QTOFsplash10-004l-8900000000-1c4fb7db27256a4c568c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylthiophene 40V, Positive-QTOFsplash10-0udl-9000000000-1cf271ca9c7df32bd2342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylthiophene 10V, Negative-QTOFsplash10-004i-1900000000-caf91612bd4fa1916bc72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylthiophene 20V, Negative-QTOFsplash10-004i-3900000000-0d75d740b213c166b28f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylthiophene 40V, Negative-QTOFsplash10-0a4i-9000000000-6b2c7bd62ead55e968e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylthiophene 10V, Positive-QTOFsplash10-004i-5900000000-44feee2995a3d1dd9ffd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylthiophene 20V, Positive-QTOFsplash10-004s-9400000000-91d7af08941bb325808c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylthiophene 40V, Positive-QTOFsplash10-0002-9000000000-93e4695878a39f38631f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylthiophene 10V, Negative-QTOFsplash10-004i-0900000000-2c5728d78995ac2c80a82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylthiophene 20V, Negative-QTOFsplash10-004i-9800000000-8481c5abecb3aa3e25022021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylthiophene 40V, Negative-QTOFsplash10-053r-9000000000-7aed6fb526aa5e327e122021-09-24Wishart 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 IDFDB011166
KNApSAcK IDNot Available
Chemspider ID66411
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73771
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1499251
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.. .