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Showing metabocard for cis-2,3-Dimethylthiirane (HMDB0039807)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:20:39 UTC
Update Date2023-02-21 17:27:11 UTC
HMDB IDHMDB0039807
Secondary Accession Numbers
  • HMDB39807
Metabolite Identification
Common Namecis-2,3-Dimethylthiirane
Descriptioncis-2,3-Dimethylthiirane belongs to the class of organic compounds known as thiiranes. These are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom. Based on a literature review very few articles have been published on cis-2,3-Dimethylthiirane.
Structure
Data?1677000431
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039807 (cis-2,3-Dimethylthiirane)


  Mrv0541 02241217282D          

  5  5  0  0  0  0            999 V2000
   -0.0295    1.8609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419    1.1466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3830    1.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1563    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  2  4  1  1  0  0  0
  3  5  1  1  0  0  0
M  END
Download

3D MOL for HMDB0039807 (cis-2,3-Dimethylthiirane)

HMDB0039807
     RDKit          3D
cis-2,3-Dimethylthiirane
 13 13  0  0  0  0  0  0  0  0999 V2000
    1.5494    0.4016    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -0.7343   -0.2430 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1758   -0.4734   -1.9749 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344   -0.6705   -0.3960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5631    0.4974   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    0.0740    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    1.3402    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    0.6190   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.7401   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   -1.6515   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302    0.1911    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    1.3498    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    0.7968   -0.9140 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
  4  2  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  6
  4 10  1  6
  5 11  1  0
  5 12  1  0
  5 13  1  0
M  END
Download

3D SDF for HMDB0039807 (cis-2,3-Dimethylthiirane)


  Mrv0541 02241217282D          

  5  5  0  0  0  0            999 V2000
   -0.0295    1.8609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419    1.1466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3830    1.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1563    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  2  4  1  1  0  0  0
  3  5  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0039807

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H]1S[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S/c1-3-4(2)5-3/h3-4H,1-2H3/t3-,4+

> <INCHI_KEY>
ZMJBHCIEMIVIFZ-ZXZARUISSA-N

> <FORMULA>
C4H8S

> <MOLECULAR_WEIGHT>
88.171

> <EXACT_MASS>
88.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.149562701017583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2,3-dimethylthiirane

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.3141852903333333

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
26.1111

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2,3-dimethylthiirane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039807 (cis-2,3-Dimethylthiirane)

HMDB0039807
     RDKit          3D
cis-2,3-Dimethylthiirane
 13 13  0  0  0  0  0  0  0  0999 V2000
    1.5494    0.4016    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -0.7343   -0.2430 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1758   -0.4734   -1.9749 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344   -0.6705   -0.3960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5631    0.4974   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    0.0740    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    1.3402    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    0.6190   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -1.7401   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   -1.6515   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302    0.1911    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    1.3498    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    0.7968   -0.9140 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
  4  2  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  6
  4 10  1  6
  5 11  1  0
  5 12  1  0
  5 13  1  0
M  END
Download

PDB for HMDB0039807 (cis-2,3-Dimethylthiirane)

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  S   UNK     0      -0.055   3.474   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -0.825   2.140   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.715   2.140   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.158   1.370   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.048   1.370   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2    1    5                                                  
CONECT    4    2                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0   10    0
END
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3D PDB for HMDB0039807 (cis-2,3-Dimethylthiirane)

COMPND    HMDB0039807
HETATM    1  C1  UNL     1       1.549   0.402   0.272  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.728  -0.734  -0.243  1.00  0.00           C  
HETATM    3  S1  UNL     1       0.176  -0.473  -1.975  1.00  0.00           S  
HETATM    4  C3  UNL     1      -0.734  -0.671  -0.396  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.563   0.497  -0.017  1.00  0.00           C  
HETATM    6  H1  UNL     1       2.129   0.074   1.160  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.008   1.340   0.417  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.332   0.619  -0.514  1.00  0.00           H  
HETATM    9  H4  UNL     1       1.191  -1.740  -0.051  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.284  -1.651  -0.372  1.00  0.00           H  
HETATM   11  H6  UNL     1      -2.330   0.191   0.744  1.00  0.00           H  
HETATM   12  H7  UNL     1      -1.032   1.350   0.407  1.00  0.00           H  
HETATM   13  H8  UNL     1      -2.169   0.797  -0.914  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    4    9
CONECT    3    4
CONECT    4    5   10
CONECT    5   11   12   13
END
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SMILES for HMDB0039807 (cis-2,3-Dimethylthiirane)

C[C@H]1S[C@H]1C
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INCHI for HMDB0039807 (cis-2,3-Dimethylthiirane)

InChI=1S/C4H8S/c1-3-4(2)5-3/h3-4H,1-2H3/t3-,4+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,3-Dimethyl-(2R,3S)-rel-thiiraneHMDB
2,3-Dimethyl-cis-thiiraneHMDB
cis-2,3-DimethylepisulfideHMDB
cis-2-Butene episulfideHMDB
cis-2-Butene sulfideHMDB
cis-DimethylthiiraneHMDB
Z-2,3-Dimethyl-thiiraneHMDB
Chemical FormulaC4H8S
Average Molecular Weight88.171
Monoisotopic Molecular Weight88.034670946
IUPAC Name(2R,3S)-2,3-dimethylthiirane
Traditional Name(2R,3S)-2,3-dimethylthiirane
CAS Registry Number5954-71-2
SMILES
C[C@H]1S[C@H]1C
InChI Identifier
InChI=1S/C4H8S/c1-3-4(2)5-3/h3-4H,1-2H3/t3-,4+
InChI KeyZMJBHCIEMIVIFZ-ZXZARUISSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiiranes. These are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiiranes
Sub ClassNot Available
Direct ParentThiiranes
Alternative Parents
Substituents
  • Dialkylthioether
  • Thioether
  • Thiirane
  • Hydrocarbon derivative
  • 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 Solubility4980 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.73 g/LALOGPS
logP1.23ALOGPS
logP1.31ChemAxon
logS-1.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.11 m³·mol⁻¹ChemAxon
Polarizability10.15 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]+116.66931661259
DarkChem[M-H]-110.84531661259
DeepCCS[M+H]+118.89830932474
DeepCCS[M-H]-117.04530932474
DeepCCS[M-2H]-152.51330932474
DeepCCS[M+Na]+126.65930932474
AllCCS[M+H]+118.232859911
AllCCS[M+H-H2O]+113.432859911
AllCCS[M+NH4]+122.732859911
AllCCS[M+Na]+124.032859911
AllCCS[M-H]-130.132859911
AllCCS[M+Na-2H]-134.732859911
AllCCS[M+HCOO]-139.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cis-2,3-DimethylthiiraneC[C@H]1S[C@H]1C930.8Standard polar33892256
cis-2,3-DimethylthiiraneC[C@H]1S[C@H]1C710.5Standard non polar33892256
cis-2,3-DimethylthiiraneC[C@H]1S[C@H]1C716.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - cis-2,3-Dimethylthiirane GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-62f18527ea278475b5af2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-2,3-Dimethylthiirane 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 - cis-2,3-Dimethylthiirane 10V, Positive-QTOFsplash10-000i-9000000000-0394b680bcb303e7e4032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,3-Dimethylthiirane 20V, Positive-QTOFsplash10-000i-9000000000-6f078f89c5d8ce9621472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,3-Dimethylthiirane 40V, Positive-QTOFsplash10-00di-9000000000-b9e55801a6a848cb158b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,3-Dimethylthiirane 10V, Negative-QTOFsplash10-03g0-9000000000-b793d47531b26f7b81f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,3-Dimethylthiirane 20V, Negative-QTOFsplash10-000i-9000000000-a4c8fa3cebcb999b66d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,3-Dimethylthiirane 40V, Negative-QTOFsplash10-00di-9000000000-7bd2c698b7317b8b60502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,3-Dimethylthiirane 10V, Negative-QTOFsplash10-000i-9000000000-87a2ed4f79cc336edf852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,3-Dimethylthiirane 20V, Negative-QTOFsplash10-000i-9000000000-ddfaed80d374ff362cb22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,3-Dimethylthiirane 40V, Negative-QTOFsplash10-00dr-9000000000-049e0691f2b88cb13e9f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,3-Dimethylthiirane 10V, Positive-QTOFsplash10-000i-9000000000-5ee11f422e6addde09a62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,3-Dimethylthiirane 20V, Positive-QTOFsplash10-0a4r-9000000000-30b501d52595faa9ba112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,3-Dimethylthiirane 40V, Positive-QTOFsplash10-0a4i-9000000000-3408f8a746d52d15a3d42021-09-22Wishart 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
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 IDFDB019457
KNApSAcK IDNot Available
Chemspider ID72305
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound80053
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1880391
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.. .