ContaminantDB: 1-Isothiocyanato-7-(methylthio)heptane

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 02:55:20 UTC

Update Date

2016-11-09 01:19:20 UTC

Accession Number

CHEM031789

Identification

Common Name

1-Isothiocyanato-7-(methylthio)heptane

Class

Small Molecule

Description

1-Isothiocyanato-7-(methylthio)heptane is found in brassicas. Flavour compound of Japanese horseradish (Wasabia japonica).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-(methylthio)Heptyl isothiocyanate	HMDB
1-Isothiocyanato-7-(methylsulphanyl)heptane	Generator

Chemical Formula

C₉H₁₇NS₂

Average Molecular Mass

203.368 g/mol

Monoisotopic Mass

203.080 g/mol

CAS Registry Number

4430-38-0

IUPAC Name

1-isothiocyanato-7-(methylsulfanyl)heptane

Traditional Name

1-isothiocyanato-7-(methylsulfanyl)heptane

SMILES

CSCCCCCCCN=C=S

InChI Identifier

InChI=1S/C9H17NS2/c1-12-8-6-4-2-3-5-7-10-9-11/h2-8H2,1H3

InChI Key

LDIRGNDMTOGVRB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Isothiocyanates

Sub Class

Not Available

Direct Parent

Isothiocyanates

Alternative Parents

Substituents

Isothiocyanate
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0064 g/L	ALOGPS
logP	4.44	ALOGPS
logP	3.93	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	61.61 m³·mol⁻¹	ChemAxon
Polarizability	24.98 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vp-9500000000-ba53d21f8c1e2ed99f43	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0a4i-9310000000-ccf472613f0e922ecffd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-2910000000-a862e2715bdf242cada8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1930000000-3a18128f2dd1b3167b47	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-2910000000-0f9446d8988695a53428	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0a4i-1930000000-66cf7f87bb6502bb984e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0pb9-1940000000-c215b9e0c0e5c812eba1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1920000000-e8250cc560fa36ea78d5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-004l-9000000000-e0ac8295acf3c24e4cbd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0a4i-1910000000-f0302c8f2d3d9ff4eb20	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-9310000000-5c57b09420bbab3d1ed7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-7900000000-1d20ce7ec9dded5cae52	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-5900000000-74776c65f1a28fddd136	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-00di-0900000000-0bbd0469c5c639c34eff	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0a59-6900000000-51fa1a2ceab669215672	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0pb9-1940000000-6819ca55ade374ab6151	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0a4i-1910000000-dbf0459aab0ed7dbd62b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1910000000-d94d88f75a42f45c72cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1690000000-a96dde38173200154328	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-6920000000-4cf7f494c005f21caa58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4m-9200000000-abb987f8ee9505064200	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udj-9380000000-4e16df5bb4f1ceca28f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9110000000-60bc87ef64b0f409f3cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052b-9000000000-bf8b1f9af9b269cff5b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zfr-3590000000-7734094a60f6cee778db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9200000000-5b1ae2a7a5ea2821455a	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0038440

FooDB ID

FDB017798

Phenol Explorer ID

Not Available

KNApSAcK ID

C00057394

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

8300665

ChEBI ID

Not Available

PubChem Compound ID

10125146

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

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

1-Isothiocyanato-7-(methylthio)heptane (CHEM031789)

Structure for CHEM031789: 1-Isothiocyanato-7-(methylthio)heptane