Showing Compound 1-Isothiocyanato-7-(methylsulfinyl)heptane (FDB017799)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:19 UTC

Update date

2019-11-26 03:15:15 UTC

Primary ID

FDB017799

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Isothiocyanato-7-(methylsulfinyl)heptane

Description

1-Isothiocyanato-7-(methylsulfinyl)heptane, also known as 7-methylsulfinylheptyl isothiocyanate or 7-MITC, belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). 1-Isothiocyanato-7-(methylsulfinyl)heptane has been detected, but not quantified in, brassicas. This could make 1-isothiocyanato-7-(methylsulfinyl)heptane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Isothiocyanato-7-(methylsulfinyl)heptane.

CAS Number

129244-98-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-Isothiocyanato-7-(methylsulfinyl)heptane	db_source
1-Isothiocyanato-7-(methylsulphinyl)heptane	Generator
1-Isothiocyanato-7-methanesulphinylheptane	HMDB
7-Methylsulfinylheptyl isothiocyanate	ChEBI
7-Methylsulfinylheptyl isothiocyanic acid	Generator
7-Methylsulphinylheptyl isothiocyanate	Generator
7-Methylsulphinylheptyl isothiocyanic acid	Generator
7-MITC	HMDB

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	2.69	ALOGPS
logP	1.55	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	63.37 m³·mol⁻¹	ChemAxon
Polarizability	25.47 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H17NOS2

IUPAC name

1-isothiocyanato-7-methanesulfinylheptane

InChI Identifier

InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3

InChI Key

OGYHCBGORZWBPH-UHFFFAOYSA-N

Isomeric SMILES

CS(=O)CCCCCCCN=C=S

Average Molecular Weight

219.367

Monoisotopic Molecular Weight

219.075155551

Classification

Description

Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfoxides

Sub Class

Not Available

Direct Parent

Sulfoxides

Alternative Parents

Substituents

Sulfoxide
Isothiocyanate
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfinyl compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 49.28%; H 7.81%; N 6.38%; O 7.29%; S 29.23%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1-Isothiocyanato-7-(methylsulfinyl)heptane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03nd-9200000000-1a430a256f73507330cf	Spectrum
Predicted GC-MS	1-Isothiocyanato-7-(methylsulfinyl)heptane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-05fr-4930000000-53b6b1fd0ecb15c70967	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-066r-0920000000-dc54e0f7d9976a96454a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-066r-0930000000-0c2daeebef388f325b4d	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0ufr-0900000000-6c2b3964b5115b97bd98	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-014i-0930000000-a18fd81bf1843d6222a1	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0aor-1910000000-8c490f8c38736d4cd2de	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-014i-0900000000-476edca4aebdd7020a1f	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Negative	splash10-014l-0900000000-dd899a7e319cb0a0478e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-05fr-3690000000-d431dc8d3b82c0a15a29	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0159-0900000000-d961bb12327dc958fed0	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-014i-0490000000-024d74d582d885a03cf2	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1590000000-17cb1b195613b97a95eb	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03k9-4920000000-577d5affe48b9d32fc9f	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-3204ddc4471e3b48a489	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-9140000000-36290c3c6463f375b49f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9000000000-6d5c979411760aae9103	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-9000000000-9e5e26758d54169d12b2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2590000000-a685813eb6bdb8c00f65	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-9200000000-45ccdb154d17697755d0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-9000000000-1ef390a2b49fa89514c6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-e5fe51860502fcfaead9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-9030000000-ae58e2ecc1439b635cb5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-9000000000-767d97f6c663f162ce69	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

8013088

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

9837367

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38441

CRC / DFC (Dictionary of Food Compounds) ID

LBC42-T:LBC43-U

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 1-Isothiocyanato-7-(methylsulfinyl)heptane (FDB017799)

Structure for FDB017799 (1-Isothiocyanato-7-(methylsulfinyl)heptane)