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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:46:24 UTC

Update Date

2023-02-21 17:28:00 UTC

HMDB ID

HMDB0040237

Secondary Accession Numbers

HMDB40237

Metabolite Identification

Common Name

Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone

Description

Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone belongs to the class of organic compounds known as monothioketals. Monothioketals are compounds containing a monothioketal functional group with the general structure R2C(OR')(SR') with (R = any atom but H). Based on a literature review very few articles have been published on Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone.

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

C₆H₁₀O₂S

Average Molecular Weight

146.207

Monoisotopic Molecular Weight

146.040150254

IUPAC Name

2-methoxy-2-methylthiolan-3-one

Traditional Name

2-methoxy-2-methylthiolan-3-one

CAS Registry Number

129314-86-9

SMILES

COC1(C)SCCC1=O

InChI Identifier

InChI=1S/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3

InChI Key

FCDCVDDFZHJGKZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monothioketals. Monothioketals are compounds containing a monothioketal functional group with the general structure R2C(OR')(SR') with (R = any atom but H).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioacetals

Sub Class

Monothioacetals

Direct Parent

Monothioketals

Alternative Parents

Substituents

Monothioketal
Thiolane
Cyclic ketone
Ketone
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040237)
Cytoplasm (HMDB: HMDB0040237)

Source

Exogenous

Exogenous (HMDB: HMDB0040237)

Food

Food (HMDB: HMDB0040237)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040237)

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	26290 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	19.4 g/L	ALOGPS
logP	0.57	ALOGPS
logP	1.39	ChemAxon
logS	-0.88	ALOGPS
pKa (Strongest Acidic)	17.08	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	37.82 m³·mol⁻¹	ChemAxon
Polarizability	14.81 Å³	ChemAxon
Number of Rings	1	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]+	130.144	31661259
DarkChem	[M-H]-	124.369	31661259
DeepCCS	[M+H]+	132.061	30932474
DeepCCS	[M-H]-	129.127	30932474
DeepCCS	[M-2H]-	165.747	30932474
DeepCCS	[M+Na]+	140.649	30932474
AllCCS	[M+H]+	128.8	32859911
AllCCS	[M+H-H2O]+	124.4	32859911
AllCCS	[M+NH4]+	133.0	32859911
AllCCS	[M+Na]+	134.2	32859911
AllCCS	[M-H]-	131.3	32859911
AllCCS	[M+Na-2H]-	133.5	32859911
AllCCS	[M+HCOO]-	136.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.29 minutes	32390414
Predicted by Siyang on May 30, 2022	12.1515 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.95 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1646.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	429.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	147.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	275.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	100.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	437.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	512.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	107.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1007.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	345.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	990.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	323.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	305.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	431.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	457.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	43.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone	COC1(C)SCCC1=O	1663.9	Standard polar	33892256
Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone	COC1(C)SCCC1=O	1099.4	Standard non polar	33892256
Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone	COC1(C)SCCC1=O	1085.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone,1TMS,isomer #1	COC1(C)SCC=C1O[Si](C)(C)C	1285.8	Semi standard non polar	33892256
Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone,1TMS,isomer #1	COC1(C)SCC=C1O[Si](C)(C)C	1295.3	Standard non polar	33892256
Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone,1TBDMS,isomer #1	COC1(C)SCC=C1O[Si](C)(C)C(C)(C)C	1522.6	Semi standard non polar	33892256
Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone,1TBDMS,isomer #1	COC1(C)SCC=C1O[Si](C)(C)C(C)(C)C	1435.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-9100000000-fda6250522754f822fb4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone 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 - Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone 10V, Positive-QTOF	splash10-000j-9500000000-5e908a310414263235d0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone 20V, Positive-QTOF	splash10-05mk-4900000000-4a4fbf4b1d01c95801cc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone 40V, Positive-QTOF	splash10-0bt9-9000000000-5db29daf6195b768cd30	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone 10V, Negative-QTOF	splash10-0002-0900000000-6a34b22c498592e25c04	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone 20V, Negative-QTOF	splash10-0002-3900000000-781b7402c3b641e33556	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone 40V, Negative-QTOF	splash10-0a4i-9000000000-6b23a7ab45841f6275fe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone 10V, Positive-QTOF	splash10-014j-6900000000-e701e255e52763e8c148	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone 20V, Positive-QTOF	splash10-0a4i-9100000000-fed942ee16829e3bf3e7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone 40V, Positive-QTOF	splash10-05mk-9100000000-b14d19a8ced40a2b5dfa	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone 10V, Negative-QTOF	splash10-0002-1900000000-007146e53bdc17617d94	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone 20V, Negative-QTOF	splash10-0a4i-9100000000-d9fed124cb07c91fcda6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone 40V, Negative-QTOF	splash10-05fu-9000000000-583a7f402c7fe2679dcb	2021-09-25	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

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

FDB019952

KNApSAcK ID

Not Available

Chemspider ID

458725

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

526189

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1882391

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 Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone (HMDB0040237)

MOL for HMDB0040237 (Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone)

3D MOL for HMDB0040237 (Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone)

3D SDF for HMDB0040237 (Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone)

3D-SDF for HMDB0040237 (Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone)

PDB for HMDB0040237 (Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone)

3D PDB for HMDB0040237 (Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone)

SMILES for HMDB0040237 (Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone)

INCHI for HMDB0040237 (Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone)

Structure for HMDB0040237 (Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone)

3D Structure for HMDB0040237 (Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra