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

2012-09-11 17:31:15 UTC

Update Date

2023-02-21 17:18:50 UTC

HMDB ID

HMDB0029579

Secondary Accession Numbers

HMDB29579

Metabolite Identification

Common Name

Diisopropyl sulfide

Description

Diisopropyl 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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diisopropyl sulphide	Generator
2,2'-Thiobis-propane	HMDB
2,2'-Thiobispropane, 9ci	HMDB
2,2'-Thiodipropane	HMDB
2,4-Dimethyl-3-thiapentane	HMDB
2-(Isopropylsulfanyl)propane	HMDB
Isopropyl sulfide, 8ci	HMDB
Isopropyl sulphide	HMDB
2-(Propan-2-ylsulphanyl)propane	HMDB

Chemical Formula

C₆H₁₄S

Average Molecular Weight

118.24

Monoisotopic Molecular Weight

118.081621138

IUPAC Name

2-(propan-2-ylsulfanyl)propane

Traditional Name

2,4-dimethyl-3-thiapentane

CAS Registry Number

625-80-9

SMILES

CC(C)SC(C)C

InChI Identifier

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

InChI Key

XYWDPYKBIRQXQS-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

Cellular substructure

Membrane (HMDB: HMDB0029579)
Cell membrane (HMDB: HMDB0029579)

Source

Endogenous

Endogenous (HMDB: HMDB0029579)

Exogenous

Food

Food (HMDB: HMDB0029579)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-78.1 °C	Not Available
Boiling Point	120.00 to 122.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	382.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.84	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	3.01	ALOGPS
logP	2.36	ChemAxon
logS	-2.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	37.42 m³·mol⁻¹	ChemAxon
Polarizability	14.89 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]+	124.975	31661259
DarkChem	[M-H]-	120.109	31661259
DeepCCS	[M+H]+	137.277	30932474
DeepCCS	[M-H]-	134.967	30932474
DeepCCS	[M-2H]-	171.048	30932474
DeepCCS	[M+Na]+	146.168	30932474
AllCCS	[M+H]+	125.6	32859911
AllCCS	[M+H-H2O]+	121.7	32859911
AllCCS	[M+NH4]+	129.2	32859911
AllCCS	[M+Na]+	130.2	32859911
AllCCS	[M-H]-	136.3	32859911
AllCCS	[M+Na-2H]-	140.5	32859911
AllCCS	[M+HCOO]-	145.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diisopropyl sulfide	CC(C)SC(C)C	984.9	Standard polar	33892256
Diisopropyl sulfide	CC(C)SC(C)C	763.8	Standard non polar	33892256
Diisopropyl sulfide	CC(C)SC(C)C	784.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Diisopropyl sulfide EI-B (Non-derivatized)	splash10-01ox-9100000000-42ef19203255107e712c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Diisopropyl sulfide EI-B (Non-derivatized)	splash10-01ox-9100000000-42ef19203255107e712c	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisopropyl sulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-c7fb9f5d47c4c3dea20c	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisopropyl sulfide 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 - Diisopropyl sulfide 10V, Negative-QTOF	splash10-014i-2900000000-6cae09bf33baca65c0cb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisopropyl sulfide 20V, Negative-QTOF	splash10-016r-8900000000-05a2875846c221a0aede	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisopropyl sulfide 40V, Negative-QTOF	splash10-004i-9000000000-db8ea5717d36d9bf09f7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisopropyl sulfide 10V, Negative-QTOF	splash10-014i-2900000000-4f027d081c809fc56705	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisopropyl sulfide 20V, Negative-QTOF	splash10-004i-9000000000-8f8287bbd49c4be555dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisopropyl sulfide 40V, Negative-QTOF	splash10-00b9-9000000000-20b5eb569e3d041256fc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisopropyl sulfide 10V, Positive-QTOF	splash10-014i-2900000000-93e6c963fc30022fb146	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisopropyl sulfide 20V, Positive-QTOF	splash10-014i-2900000000-9cabfb654109c12a2a9a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisopropyl sulfide 40V, Positive-QTOF	splash10-002f-9000000000-1cbb885ff7a2f6f94a2f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisopropyl sulfide 10V, Positive-QTOF	splash10-014i-2900000000-0346c9ab14c9aa4ef017	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisopropyl sulfide 20V, Positive-QTOF	splash10-004i-9300000000-99057670fb0f59852720	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisopropyl sulfide 40V, Positive-QTOF	splash10-06vi-9000000000-15c3112e42424d5e9813	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, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	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]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB000735

KNApSAcK ID

Not Available

Chemspider ID

11761

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12264

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1042561

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 Diisopropyl sulfide (HMDB0029579)

MOL for HMDB0029579 (Diisopropyl sulfide)

3D MOL for HMDB0029579 (Diisopropyl sulfide)

3D SDF for HMDB0029579 (Diisopropyl sulfide)

3D-SDF for HMDB0029579 (Diisopropyl sulfide)

PDB for HMDB0029579 (Diisopropyl sulfide)

3D PDB for HMDB0029579 (Diisopropyl sulfide)

SMILES for HMDB0029579 (Diisopropyl sulfide)

INCHI for HMDB0029579 (Diisopropyl sulfide)

Structure for HMDB0029579 (Diisopropyl sulfide)

3D Structure for HMDB0029579 (Diisopropyl sulfide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra