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Showing metabocard for 1-Butanethiol (HMDB0031322)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:19 UTC
Update Date2023-02-21 17:20:22 UTC
HMDB IDHMDB0031322
Secondary Accession Numbers
  • HMDB31322
Metabolite Identification
Common Name1-Butanethiol
Description1-Butanethiol, also known as 1-butyl mercaptan or 1-butylthiol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1-Butanethiol is a coffee, egg, and garlic tasting compound. 1-Butanethiol has been detected, but not quantified, in milk and milk products and potato. Commercially, this is performed using ultraviolet light. It is sometimes placed in the "stink bombs" and "stink perfumes" for pranksters. Butanethiol is a very noxious and caustic chemical compound, and at sufficiently high concentrations, it produces serious health effects in both humans and animals, especially as a result of prolonged exposure. It may cause effects on the thyroid and the nervous system and could cause lowering of consciousness. The scent of butanethiol is so strong that the human nose can easily detect it in the air at concentrations as low as 10 parts per billion. The substance irritates the eyes, the skin, and the respiratory tract. Butanethiol is a thiol of low molecular weight, and it is highly flammable. Butanethiol is used as an industrial solvent, and as an intermediate for cotton defoliants. The threshold level for 1-butanethiol is reported as 1.4 ppb. Butanethiol is chemically classified among the thiols, which are organic compounds with molecular formulas and structural formulas similar to alcohols, except that sulfur-containing sulfhydryl group (-SH) replaces the oxygen-containing hydroxyl group (-OH) in the molecule. Butanethiol is prepared by the free radical catalyzed addition of hydrogen sulfide to 1-butene. Contact with the skin and mucous membranes causes burns, and contact with the eyes can lead to blurred vision or complete blindness. Inhalation may cause weakness, confusion, cough, dizziness, drowsiness, headache, nausea, vomiting, and shortness of breath.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031322 (1-Butanethiol)

  Mrv1652305261923502D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -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
    0.8250    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
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3D MOL for HMDB0031322 (1-Butanethiol)

HMDB0031322
     RDKit          3D
1-Butanethiol
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.0191   -0.1889   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    0.2260   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.6568    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235   -0.2412   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798    1.4429    0.2022 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -1.2379   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    0.4484   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    0.0020    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    1.2953   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007    0.1952   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -1.6806   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217   -0.7043    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722   -0.9051    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -0.3683   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    2.3733   -0.2462 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
M  END
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3D SDF for HMDB0031322 (1-Butanethiol)

  Mrv1652305261923502D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -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
    0.8250    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031322

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3

> <INCHI_KEY>
WQAQPCDUOCURKW-UHFFFAOYSA-N

> <FORMULA>
C4H10S

> <MOLECULAR_WEIGHT>
90.187

> <EXACT_MASS>
90.05032101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.27334707531145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-1-thiol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.0566913419999997

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.20091458684592

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
28.1635

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031322 (1-Butanethiol)

HMDB0031322
     RDKit          3D
1-Butanethiol
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.0191   -0.1889   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    0.2260   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.6568    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235   -0.2412   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798    1.4429    0.2022 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -1.2379   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    0.4484   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    0.0020    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    1.2953   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007    0.1952   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -1.6806   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217   -0.7043    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722   -0.9051    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -0.3683   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    2.3733   -0.2462 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
M  END
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PDB for HMDB0031322 (1-Butanethiol)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0031322 (1-Butanethiol)

COMPND    HMDB0031322
HETATM    1  C1  UNL     1       2.019  -0.189  -0.095  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.634   0.226  -0.507  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.433  -0.657   0.074  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.823  -0.241  -0.339  1.00  0.00           C  
HETATM    5  S1  UNL     1      -2.180   1.443   0.202  1.00  0.00           S  
HETATM    6  H1  UNL     1       2.231  -1.238  -0.308  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.738   0.448  -0.652  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.204   0.002   0.997  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.492   1.295  -0.231  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.601   0.195  -1.616  1.00  0.00           H  
HETATM   11  H6  UNL     1      -0.268  -1.681  -0.343  1.00  0.00           H  
HETATM   12  H7  UNL     1      -0.422  -0.704   1.165  1.00  0.00           H  
HETATM   13  H8  UNL     1      -2.572  -0.905   0.139  1.00  0.00           H  
HETATM   14  H9  UNL     1      -1.978  -0.368  -1.442  1.00  0.00           H  
HETATM   15  H10 UNL     1      -1.242   2.373  -0.246  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5   15
END
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SMILES for HMDB0031322 (1-Butanethiol)

CCCCS
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INCHI for HMDB0031322 (1-Butanethiol)

InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC4H10S
Average Molecular Weight90.187
Monoisotopic Molecular Weight90.05032101
IUPAC Namebutane-1-thiol
Traditional Namebutanethiol
CAS Registry Number109-79-5
SMILES
CCCCS
InChI Identifier
InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
InChI KeyWQAQPCDUOCURKW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-119 °CNot Available
Boiling Point98.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.6 mg/mL at 20 °CNot Available
LogP2.28Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB003381
KNApSAcK IDC00050484
Chemspider ID7721
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkButanethiol
METLIN IDNot Available
PubChem Compound8012
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007541
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.. .