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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:25 UTC

Update Date

2023-02-21 17:22:20 UTC

HMDB ID

HMDB0032547

Secondary Accession Numbers

HMDB32547

Metabolite Identification

Common Name

2,4,6-Trithiaheptane

Description

2,4,6-Trithiaheptane, also known as tris(methylthio)methane or trithiomethoxymethane, belongs to the class of organic compounds known as dithioacetals. Dithioacetals are compounds containing a dithioacetal functional group with the general structure R2C(SR')2. Based on a literature review very few articles have been published on 2,4,6-Trithiaheptane.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl orthotrithioformate	HMDB
Orthoformic acid, trithio-, trimethyl ester	HMDB
Trimethyl trithioorthoformate	HMDB
Tris(methylthio)-methane	HMDB
Tris(methylthio)methane	HMDB
Trithiomethoxymethane	HMDB
(Methylsulphanyl)({[(methylsulphanyl)methyl]sulphanyl})methane	HMDB

Chemical Formula

C₄H₁₀S₃

Average Molecular Weight

154.317

Monoisotopic Molecular Weight

153.99446239

IUPAC Name

(methylsulfanyl)({[(methylsulfanyl)methyl]sulfanyl})methane

Traditional Name

(methylsulfanyl)({[(methylsulfanyl)methyl]sulfanyl})methane

CAS Registry Number

6540-86-9

SMILES

CSCSCSC

InChI Identifier

InChI=1S/C4H10S3/c1-5-3-7-4-6-2/h3-4H2,1-2H3

InChI Key

PQFOEUXAUYRCAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dithioacetals. Dithioacetals are compounds containing a dithioacetal functional group with the general structure R2C(SR')2.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioacetals

Sub Class

Dithioacetals

Direct Parent

Dithioacetals

Alternative Parents

Substituents

Thioacetal
Dialkylthioether
Sulfenyl compound
Thioether
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0032547)
Cytoplasm (HMDB: HMDB0032547)

Source

Endogenous

Endogenous (HMDB: HMDB0032547)

Exogenous

Food

Food (HMDB: HMDB0032547)

Exogenous (HMDB: HMDB0032547)

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	255.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	374.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.679 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.47 g/L	ALOGPS
logP	1.68	ALOGPS
logP	2.41	ChemAxon
logS	-2.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	43.12 m³·mol⁻¹	ChemAxon
Polarizability	18.01 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]+	129.969	31661259
DarkChem	[M-H]-	124.885	31661259
DeepCCS	[M+H]+	133.041	30932474
DeepCCS	[M-H]-	131.025	30932474
DeepCCS	[M-2H]-	166.471	30932474
DeepCCS	[M+Na]+	140.836	30932474
AllCCS	[M+H]+	127.3	32859911
AllCCS	[M+H-H2O]+	123.7	32859911
AllCCS	[M+NH4]+	130.7	32859911
AllCCS	[M+Na]+	131.6	32859911
AllCCS	[M-H]-	138.9	32859911
AllCCS	[M+Na-2H]-	142.9	32859911
AllCCS	[M+HCOO]-	147.3	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.	3.67 minutes	32390414
Predicted by Siyang on May 30, 2022	12.3071 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.35 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	73.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1695.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	615.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	225.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	433.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	322.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	653.7 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	719.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	335.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1284.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	446.1 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	1487.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	496.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	480.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	597.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	481.6 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	111.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4,6-Trithiaheptane	CSCSCSC	1782.0	Standard polar	33892256
2,4,6-Trithiaheptane	CSCSCSC	1212.9	Standard non polar	33892256
2,4,6-Trithiaheptane	CSCSCSC	1251.7	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 - 2,4,6-Trithiaheptane GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dm-9300000000-68f0e0973f94df4d391d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6-Trithiaheptane 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 - 2,4,6-Trithiaheptane 10V, Positive-QTOF	splash10-0a4i-0900000000-c3e3c8ea43f1633795a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 20V, Positive-QTOF	splash10-0006-9300000000-73e3f3e6b018170c1925	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 40V, Positive-QTOF	splash10-000g-9300000000-6db86b0b1d0d9319be49	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 10V, Negative-QTOF	splash10-0zfr-2900000000-8498d79aed46ab67c40f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 20V, Negative-QTOF	splash10-0udl-3900000000-b0b666cca7683bb9c183	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 40V, Negative-QTOF	splash10-0006-9300000000-c8900c263d585d0c75ed	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 10V, Positive-QTOF	splash10-0006-9200000000-33d0a7b948a8fd32f452	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 20V, Positive-QTOF	splash10-01ox-9000000000-0d1935cbb4df481bd37f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 40V, Positive-QTOF	splash10-01ot-9000000000-65789da3183b55a19a60	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 10V, Negative-QTOF	splash10-0f6y-9300000000-9d240cfc1e7f01d7e8ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 20V, Negative-QTOF	splash10-004i-9000000000-8137fa596dc94a01a293	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 40V, Negative-QTOF	splash10-004i-9000000000-9da4022f203d5f1e46f1	2021-09-22	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

FDB010424

KNApSAcK ID

C00054432

Chemspider ID

354411

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

399848

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1454701

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for 2,4,6-Trithiaheptane (HMDB0032547)

MOL for HMDB0032547 (2,4,6-Trithiaheptane)

3D MOL for HMDB0032547 (2,4,6-Trithiaheptane)

3D SDF for HMDB0032547 (2,4,6-Trithiaheptane)

3D-SDF for HMDB0032547 (2,4,6-Trithiaheptane)

PDB for HMDB0032547 (2,4,6-Trithiaheptane)

3D PDB for HMDB0032547 (2,4,6-Trithiaheptane)

SMILES for HMDB0032547 (2,4,6-Trithiaheptane)

INCHI for HMDB0032547 (2,4,6-Trithiaheptane)

Structure for HMDB0032547 (2,4,6-Trithiaheptane)

3D Structure for HMDB0032547 (2,4,6-Trithiaheptane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra