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

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:55:23 UTC

Update Date

2016-11-09 01:19:20 UTC

Accession Number

CHEM031790

Identification

Common Name

1-Isothiocyanato-7-(methylsulfinyl)heptane

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₉H₁₇NOS₂

Average Molecular Mass

219.367 g/mol

Monoisotopic Mass

219.075 g/mol

CAS Registry Number

129244-98-0

IUPAC Name

1-isothiocyanato-7-methanesulfinylheptane

Traditional Name

1-isothiocyanato-7-methanesulfinylheptane

SMILES

CS(=O)CCCCCCCN=C=S

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

Chemical Taxonomy

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

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	0.34 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	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	splash10-03nd-9200000000-1a430a256f73507330cf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-05fr-4930000000-53b6b1fd0ecb15c70967	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-066r-0920000000-dc54e0f7d9976a96454a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-066r-0930000000-0c2daeebef388f325b4d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0ufr-0900000000-6c2b3964b5115b97bd98	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-014i-0930000000-a18fd81bf1843d6222a1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0aor-1910000000-8c490f8c38736d4cd2de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-014i-0900000000-476edca4aebdd7020a1f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Negative	splash10-014l-0900000000-dd899a7e319cb0a0478e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-05fr-3690000000-d431dc8d3b82c0a15a29	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0159-0900000000-d961bb12327dc958fed0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-014i-0490000000-024d74d582d885a03cf2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1590000000-17cb1b195613b97a95eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03k9-4920000000-577d5affe48b9d32fc9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-3204ddc4471e3b48a489	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-9140000000-36290c3c6463f375b49f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9000000000-6d5c979411760aae9103	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-9000000000-9e5e26758d54169d12b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2590000000-a685813eb6bdb8c00f65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-9200000000-45ccdb154d17697755d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-9000000000-1ef390a2b49fa89514c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-e5fe51860502fcfaead9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-9030000000-ae58e2ecc1439b635cb5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-9000000000-767d97f6c663f162ce69	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

HMDB0038441

FooDB ID

FDB017799

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

8013088

ChEBI ID

138800

PubChem Compound ID

9837367

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-(methylsulfinyl)heptane (CHEM031790)

Structure for CHEM031790: 1-Isothiocyanato-7-(methylsulfinyl)heptane