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Showing metabocard for Diisopropyl sulfide (HMDB0029579)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:15 UTC
Update Date2023-02-21 17:18:50 UTC
HMDB IDHMDB0029579
Secondary Accession Numbers
  • HMDB29579
Metabolite Identification
Common NameDiisopropyl sulfide
DescriptionDiisopropyl sulfide, also known as 2,2'-thiobis-propane, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. Diisopropyl sulfide is possibly neutral. Diisopropyl sulfide is a garlic, sulfury, and vegetable tasting compound.
Structure
Data?1676999930
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029579 (Diisopropyl sulfide)

  Mrv1652305271900092D          

  7  6  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for HMDB0029579 (Diisopropyl sulfide)

HMDB0029579
     RDKit          3D
Diisopropyl sulfide
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.5537    1.2201    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -0.2555    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -0.9764    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -0.8467   -0.9906 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   -0.3045   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    1.1412   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -1.1235    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    1.4475    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393    1.6694    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604    1.7237   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   -0.5561    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -0.7715   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453   -0.5142    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -2.0661    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -0.3967   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    1.3436    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    1.8182   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    1.3429   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -1.1330   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -2.1732    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217   -0.5891    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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3D SDF for HMDB0029579 (Diisopropyl sulfide)

  Mrv1652305271900092D          

  7  6  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029579

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)SC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3

> <INCHI_KEY>
XYWDPYKBIRQXQS-UHFFFAOYSA-N

> <FORMULA>
C6H14S

> <MOLECULAR_WEIGHT>
118.24

> <EXACT_MASS>
118.081621138

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.894019049112703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(propan-2-ylsulfanyl)propane

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.3552336030000003

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
37.423300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethyl-3-thiapentane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029579 (Diisopropyl sulfide)

HMDB0029579
     RDKit          3D
Diisopropyl sulfide
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.5537    1.2201    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -0.2555    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -0.9764    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -0.8467   -0.9906 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   -0.3045   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    1.1412   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -1.1235    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    1.4475    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393    1.6694    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604    1.7237   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   -0.5561    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -0.7715   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453   -0.5142    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -2.0661    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -0.3967   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    1.3436    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    1.8182   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    1.3429   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -1.1330   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -2.1732    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217   -0.5891    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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PDB for HMDB0029579 (Diisopropyl sulfide)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    6                                                            
CONECT    5    1    2    7                                                  
CONECT    6    3    4    7                                                  
CONECT    7    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0029579 (Diisopropyl sulfide)

COMPND    HMDB0029579
HETATM    1  C1  UNL     1      -1.554   1.220   0.240  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.287  -0.255   0.308  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.617  -0.976   0.169  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.196  -0.847  -0.991  1.00  0.00           S  
HETATM    5  C4  UNL     1       1.504  -0.305  -0.806  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.635   1.141  -0.406  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.301  -1.123   0.166  1.00  0.00           C  
HETATM    8  H1  UNL     1      -2.644   1.447   0.147  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.239   1.669   1.211  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.060   1.724  -0.604  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.860  -0.556   1.297  1.00  0.00           H  
HETATM   12  H5  UNL     1      -3.016  -0.772  -0.857  1.00  0.00           H  
HETATM   13  H6  UNL     1      -3.345  -0.514   0.873  1.00  0.00           H  
HETATM   14  H7  UNL     1      -2.499  -2.066   0.335  1.00  0.00           H  
HETATM   15  H8  UNL     1       1.994  -0.397  -1.808  1.00  0.00           H  
HETATM   16  H9  UNL     1       1.217   1.344   0.606  1.00  0.00           H  
HETATM   17  H10 UNL     1       1.260   1.818  -1.186  1.00  0.00           H  
HETATM   18  H11 UNL     1       2.733   1.343  -0.324  1.00  0.00           H  
HETATM   19  H12 UNL     1       3.363  -1.133  -0.184  1.00  0.00           H  
HETATM   20  H13 UNL     1       1.988  -2.173   0.240  1.00  0.00           H  
HETATM   21  H14 UNL     1       2.322  -0.589   1.140  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    4   11
CONECT    3   12   13   14
CONECT    4    5
CONECT    5    6    7   15
CONECT    6   16   17   18
CONECT    7   19   20   21
END
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SMILES for HMDB0029579 (Diisopropyl sulfide)

CC(C)SC(C)C
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INCHI for HMDB0029579 (Diisopropyl sulfide)

InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Diisopropyl sulphideGenerator
2,2'-Thiobis-propaneHMDB
2,2'-Thiobispropane, 9ciHMDB
2,2'-ThiodipropaneHMDB
2,4-Dimethyl-3-thiapentaneHMDB
2-(Isopropylsulfanyl)propaneHMDB
Isopropyl sulfide, 8ciHMDB
Isopropyl sulphideHMDB
2-(Propan-2-ylsulphanyl)propaneHMDB
Chemical FormulaC6H14S
Average Molecular Weight118.24
Monoisotopic Molecular Weight118.081621138
IUPAC Name2-(propan-2-ylsulfanyl)propane
Traditional Name2,4-dimethyl-3-thiapentane
CAS Registry Number625-80-9
SMILES
CC(C)SC(C)C
InChI Identifier
InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3
InChI KeyXYWDPYKBIRQXQS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-78.1 °CNot Available
Boiling Point120.00 to 122.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility382.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.84Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB000735
KNApSAcK IDNot Available
Chemspider ID11761
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12264
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1042561
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.. .