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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:56:18 UTC

Update Date

2023-02-21 17:30:29 UTC

HMDB ID

HMDB0061871

Secondary Accession Numbers

HMDB61871

Metabolite Identification

Common Name

1-(Methylthio)-propane

Description

1-(Methylthio)-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. 1-(Methylthio)-propane is possibly neutral. 1-(Methylthio)-propane is an alliaceous, creamy, and green tasting compound. Outside of the human body, 1-(Methylthio)-propane is found, on average, in the highest concentration within kohlrabis. 1-(Methylthio)-propane has also been detected, but not quantified in, garden onions. This could make 1-(methylthio)-propane a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄H₁₀S

Average Molecular Weight

90.187

Monoisotopic Molecular Weight

90.05032101

IUPAC Name

1-(methylsulfanyl)propane

Traditional Name

N-propylmethylsulfide

CAS Registry Number

Not Available

SMILES

CCCSC

InChI Identifier

InChI=1S/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3

InChI Key

ZOASGOXWEHUTKZ-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.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Dialkylthioethers

Direct Parent

Dialkylthioethers

Alternative Parents

Substituents

Dialkylthioether
Sulfenyl compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Excreta

Biofluid or Excreta

Feces (PMID: 17314143)
Breath (PMID: 24086492)

Source

Exogenous

Exogenous (HMDB: HMDB0061871)

Food

Vegetable

Root vegetable

Kohlrabi (FooDB: FOOD00033)

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.81 g/L	ALOGPS
logP	1.96	ALOGPS
logP	2	ChemAxon
logS	-1.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	28.21 m³·mol⁻¹	ChemAxon
Polarizability	11.28 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	116.859	31661259
DarkChem	[M-H]-	112.111	31661259
DeepCCS	[M+H]+	126.024	30932474
DeepCCS	[M-H]-	124.116	30932474
DeepCCS	[M-2H]-	159.554	30932474
DeepCCS	[M+Na]+	133.605	30932474
AllCCS	[M+H]+	121.1	32859911
AllCCS	[M+H-H2O]+	116.7	32859911
AllCCS	[M+NH4]+	125.1	32859911
AllCCS	[M+Na]+	126.3	32859911
AllCCS	[M-H]-	145.0	32859911
AllCCS	[M+Na-2H]-	150.5	32859911
AllCCS	[M+HCOO]-	156.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(Methylthio)-propane	CCCSC	931.3	Standard polar	33892256
1-(Methylthio)-propane	CCCSC	677.8	Standard non polar	33892256
1-(Methylthio)-propane	CCCSC	713.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Methylthio)-propane GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r7-9000000000-d4a5340b139252c00a55	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Methylthio)-propane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylthio)-propane 10V, Positive-QTOF	splash10-0006-9000000000-dd37e24185a3dcff488b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylthio)-propane 20V, Positive-QTOF	splash10-0006-9000000000-19939fa04634eb6bb204	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylthio)-propane 40V, Positive-QTOF	splash10-0006-9000000000-b9d1481e466d2df04d0e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylthio)-propane 10V, Negative-QTOF	splash10-000j-9000000000-e90fe11d56312886b930	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylthio)-propane 20V, Negative-QTOF	splash10-0002-9000000000-b26f3bc56f31a18bb4fc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylthio)-propane 40V, Negative-QTOF	splash10-0002-9000000000-3a2da9a2a9fe1631013c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylthio)-propane 10V, Positive-QTOF	splash10-0006-9000000000-1e46987b746c0a0b151d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylthio)-propane 20V, Positive-QTOF	splash10-03di-9000000000-7a0e20319c077245f0ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylthio)-propane 40V, Positive-QTOF	splash10-0002-9000000000-3330e0850c49d723a705	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylthio)-propane 10V, Negative-QTOF	splash10-000i-9000000000-c15245c3ae5818f2f713	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylthio)-propane 20V, Negative-QTOF	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylthio)-propane 40V, Negative-QTOF	splash10-0002-9000000000-38488f22b37c4e5a76f7	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Breath
Feces
Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Breath	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24086492	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17314143	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020354

KNApSAcK ID

Not Available

Chemspider ID

18607

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19754

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Awaleh MO, Baril-Robert F, Reber C, Badia A, Brosse F: Gold(I)-dithioether supramolecular polymers: synthesis, characterization, and luminescence. Inorg Chem. 2008 Apr 21;47(8):2964-74. doi: 10.1021/ic701275k. [PubMed:18366159 ]
Sangster SA, Caldwell J, Smith RL, Farmer PB: Metabolism of anethole. I. Pathways of metabolism in the rat and mouse. Food Chem Toxicol. 1984 Sep;22(9):695-706. [PubMed:6541622 ]
Bergamini P, Bertolasi V, Marvelli L, Canella A, Gavioli R, Mantovani N, Manas S, Romerosa A: Phosphinic platinum complexes with 8-thiotheophylline derivatives: synthesis, characterization, and antiproliferative activity. Inorg Chem. 2007 May 14;46(10):4267-76. Epub 2007 Apr 20. [PubMed:17444631 ]
Trabue S, Scoggin K, Tjandrakusuma S, Rasmussen MA, Reilly PJ: Ruminal fermentation of propylene glycol and glycerol. J Agric Food Chem. 2007 Aug 22;55(17):7043-51. Epub 2007 Jul 27. [PubMed:17655323 ]
Gonda I, Bar E, Portnoy V, Lev S, Burger J, Schaffer AA, Tadmor Y, Gepstein S, Giovannoni JJ, Katzir N, Lewinsohn E: Branched-chain and aromatic amino acid catabolism into aroma volatiles in Cucumis melo L. fruit. J Exp Bot. 2010 Feb;61(4):1111-23. doi: 10.1093/jxb/erp390. Epub 2010 Jan 11. [PubMed:20065117 ]
Hajji L, Saraiba-Bello C, Romerosa A, Segovia-Torrente G, Serrano-Ruiz M, Bergamini P, Canella A: Water-soluble Cp ruthenium complex containing 1,3,5-triaza-7-phosphaadamantane and 8-thiotheophylline derivatives: synthesis, characterization, and antiproliferative activity. Inorg Chem. 2011 Feb 7;50(3):873-82. doi: 10.1021/ic101466u. Epub 2011 Jan 12. [PubMed:21226474 ]
Mochalski P, Sponring A, King J, Unterkofler K, Troppmair J, Amann A: Release and uptake of volatile organic compounds by human hepatocellular carcinoma cells (HepG2) in vitro. Cancer Cell Int. 2013 Jul 17;13(1):72. doi: 10.1186/1475-2867-13-72. [PubMed:23870484 ]
Wikipedia [Link]
Takafumi Iida, 'Ultraviolet-curable adhesive for bonding optical disks.' U.S. Patent US6326414, issued October, 1997. [Link]

Showing metabocard for 1-(Methylthio)-propane (HMDB0061871)

MOL for HMDB0061871 (1-(Methylthio)-propane)

3D MOL for HMDB0061871 (1-(Methylthio)-propane)

3D SDF for HMDB0061871 (1-(Methylthio)-propane)

3D-SDF for HMDB0061871 (1-(Methylthio)-propane)

PDB for HMDB0061871 (1-(Methylthio)-propane)

3D PDB for HMDB0061871 (1-(Methylthio)-propane)

SMILES for HMDB0061871 (1-(Methylthio)-propane)

INCHI for HMDB0061871 (1-(Methylthio)-propane)

Structure for HMDB0061871 (1-(Methylthio)-propane)

3D Structure for HMDB0061871 (1-(Methylthio)-propane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra