Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:08:18 UTC

Update Date

2023-02-21 17:28:20 UTC

HMDB ID

HMDB0040576

Secondary Accession Numbers

HMDB40576

Metabolite Identification

Common Name

2-(Methylthio)propane

Description

2-(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. Based on a literature review a significant number of articles have been published on 2-(Methylthio)propane.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(Methylsulfanyl)propane	HMDB
2-(methylthio)-Propane	HMDB
2-(methylthio)Propane, 9ci	HMDB
3-Methyl-2-thiabutane	HMDB
Isopropyl methyl sulfide	HMDB
Isopropyl methyl sulfide, 8ci	HMDB
Isopropyl methyl sulphide	HMDB
Methyl isopropyl sulfide	HMDB
Sulfide, isopropyl methyl	HMDB
2-(Methylsulphanyl)propane	Generator

Chemical Formula

C₄H₁₀S

Average Molecular Weight

90.187

Monoisotopic Molecular Weight

90.05032101

IUPAC Name

2-(methylsulfanyl)propane

Traditional Name

3-methyl-2-thiabutane

CAS Registry Number

1551-21-9

SMILES

CSC(C)C

InChI Identifier

InChI=1S/C4H10S/c1-4(2)5-3/h4H,1-3H3

InChI Key

ROSSIHMZZJOVOU-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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040576)
Cytoplasm (HMDB: HMDB0040576)

Source

Exogenous

Exogenous (HMDB: HMDB0040576)

Food

Food (HMDB: HMDB0040576)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040576)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-101.48 °C	Not Available
Boiling Point	82.00 to 83.00 °C. @ 0.00 mm Hg	The Good Scents Company Information System
Water Solubility	3417 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.841 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.21 g/L	ALOGPS
logP	1.79	ALOGPS
logP	1.79	ChemAxon
logS	-1.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	28.16 m³·mol⁻¹	ChemAxon
Polarizability	11.02 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]+	117.785	31661259
DarkChem	[M-H]-	111.116	31661259
DeepCCS	[M+H]+	128.128	30932474
DeepCCS	[M-H]-	126.233	30932474
DeepCCS	[M-2H]-	161.575	30932474
DeepCCS	[M+Na]+	136.0	30932474
AllCCS	[M+H]+	123.6	32859911
AllCCS	[M+H-H2O]+	119.5	32859911
AllCCS	[M+NH4]+	127.4	32859911
AllCCS	[M+Na]+	128.5	32859911
AllCCS	[M-H]-	139.5	32859911
AllCCS	[M+Na-2H]-	145.3	32859911
AllCCS	[M+HCOO]-	151.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(Methylthio)propane	CSC(C)C	877.8	Standard polar	33892256
2-(Methylthio)propane	CSC(C)C	635.4	Standard non polar	33892256
2-(Methylthio)propane	CSC(C)C	675.4	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 - 2-(Methylthio)propane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-80801a0b1229fe320d49	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(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 - 2-(Methylthio)propane 10V, Positive-QTOF	splash10-0006-9000000000-8f0f0eca0473a9502de7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methylthio)propane 20V, Positive-QTOF	splash10-0006-9000000000-01a4a903c6196bd958bf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methylthio)propane 40V, Positive-QTOF	splash10-002f-9000000000-75fac62f4b7025ac2be1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methylthio)propane 10V, Negative-QTOF	splash10-000j-9000000000-2dc30ae88907d90a8a25	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methylthio)propane 20V, Negative-QTOF	splash10-000j-9000000000-752ff196ec4d55a5bddf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methylthio)propane 40V, Negative-QTOF	splash10-0002-9000000000-e54519940d6c4233c514	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methylthio)propane 10V, Positive-QTOF	splash10-0006-9000000000-1e46987b746c0a0b151d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methylthio)propane 20V, Positive-QTOF	splash10-0006-9000000000-2410c3f7fa0c8e36b7ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methylthio)propane 40V, Positive-QTOF	splash10-002b-9000000000-00cdd98f4a11cb85ed5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methylthio)propane 10V, Negative-QTOF	splash10-000i-9000000000-c15245c3ae5818f2f713	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methylthio)propane 20V, Negative-QTOF	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Methylthio)propane 40V, Negative-QTOF	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB020355

KNApSAcK ID

Not Available

Chemspider ID

14512

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15246

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1581361

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-(Methylthio)propane (HMDB0040576)

MOL for HMDB0040576 (2-(Methylthio)propane)

3D MOL for HMDB0040576 (2-(Methylthio)propane)

3D SDF for HMDB0040576 (2-(Methylthio)propane)

3D-SDF for HMDB0040576 (2-(Methylthio)propane)

PDB for HMDB0040576 (2-(Methylthio)propane)

3D PDB for HMDB0040576 (2-(Methylthio)propane)

SMILES for HMDB0040576 (2-(Methylthio)propane)

INCHI for HMDB0040576 (2-(Methylthio)propane)

Structure for HMDB0040576 (2-(Methylthio)propane)

3D Structure for HMDB0040576 (2-(Methylthio)propane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra